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HomeCONTENTSWhatisAMDISIntroduction,AdvancedOptions,Downloads,BenchmarksPeoplePeopleworkingin"AMDIS"fieldsChemometricsforGC/LS-MSdataevaluationSiteMapSite-bersichtAboutAbouttheAuthorAboutamdis.
netWelcometowww.
amdis.
netAMDISisanew(easytouse)sophisticatedsoftwareforGC-MSdatainterpretationfromNIST.
www.
amdis.
netdealswithmodernaspectsofGC-MSdatainterpretation-includingchemometrics,liquid/gaschromatographyandmassspectrometry.
www.
amdis.
netisopenforeverycontributionfromchromatography,chemometricsandmassspectrometryfields.
www.
amdis.
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WhatisAMDISCONTENTSIntroductionPrologDetailedAMDISat-a-glanceAdvancedImportantfeaturesofAMDISDownloadsAMDISprogram,Handbooks,Literature,PatentsandLinksBenchmarksAMDISperformanceIntroductionAMDIS(AutomatedMassSpectralDeconvolutionandIdentificationSystem)isanew(easytouse)sophisticatedsoftwareforGC-MSdatainterpretationfromNIST.
Justimagine,youareanon-scientistworkingwithGC-MS.
Yougetthetasktoanalyzesomecomplexorganicextracts.
Youareworkingtogetherwithoneofthewonderfulltechnicanswhopreparethesamplesandfilltheautosamplerforyou-butyouareresponsibleforthetask-thereforeyoupushthe"START"button.
Aftermoreorlessleisureyougohome-freeinmind-becauseonthenextdayAMDISwillalsodotheworkforyou.
OnthenextdayyoustartyourPCandAMDIS-youloadthefilesfromthedifferentsystemstoyourdesktopandpress"Analyze".
Aftersomesecondsyougetalistwithyourtargetanalytes(fromsomeofthemyouneverheardthename).
Yousavethelistandsendittoyourbossorcustomer.
Adaylateryougetyourcheque.
Anyproblems(apartfromtheGC-MSandthecheque)Yes-becauseyouareascientistandhavetoverifyyourdata.
ButAMDIScanhelpyoutosavetimeandtoavoidthe"mouseclicksyndrome"(fromsubtractingallyourspectramanually).
[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
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WhatisAMDISCONTENTSIntroductionPrologDetailedAMDISat-a-glanceAdvancedImportantfeaturesofAMDISDownloadsAMDISprogram,Handbooks,Literature,PatentsandLinksBenchmarksAMDISperformanceDetailedInformationaboutAMDISAMDIScanhelpyoutoanalyzeGC-MSdataofcomplexmixtures,evenwithstrongbackgroundandcoelutingpeaks.
IfyouareworkinginSIMmodeandyouhaveexternalstandardsandwanttoquantifyyourcompounds,youdontneedAMDIS.
ButifyouhaveanoisyTICspectrafileandyouwanttofindandidentifyknownorunknownsubstances-AMDISisthefirstchoise.
AMDISautomaticallyextractspure(backgroundfree)componentmassspectrafromhighlycomplexGC-MSdatafilesandusesthesepurifiedspectraforasearchinamassspectrallibrary.
AMDIScaneasybuildlibraryfilesfromyourowncomponentsandAMDISwillfindthesetargetcompounds.
Youcanscandatafilesonlyforthesespecificcompounds.
(Youdontneedtoset"timewindows"orsuchthings-justclicktheanalyzebutton)AMDIScanfindsubstancesunderastraightbaseline(ofcourseiftherearesome).
Youdontneedtoextractalltheionstracesmanuallyandinthetimeconsumingway.
AMDISisfreeofchargewiththeomnipresentNISTMassSpectralLibrarypackage.
NevercheckedyourCDNeverdetectedthisnuggetinyourtasklistFlyoutanddownloadthelatestreleaseforfree.
WhatisthisAMDISnot:AfterreadingthetextyoumaynotifythatthisAMDISisnotthatAMDIS(AssociationofMedicalDirectorsofInformationSystems)northatAMDISAtomicandMolecularDataInformationSystem).
(ReadallthetextandhatethejokeEMailme!
)AMDISisnotatoolforquantificationofGC-MSdata.
HowAMDISworks:AMDISanalysessteps:1.
noiseanalysis,2.
componentperception,3.
spectrumdeconvolution,4.
compoundidentification.
FirstAMDISanalyzesthebackgroundandcalculatesanoiselevelforlaterprocessing.
Afterthat,itanalyzesthedataforanincreaseofaspecialiontrace.
Ifthereismaximaalsoforothertracesatthesametime,isassumesthereisapeakandshapesamodelpeak.
Inthenextstepitcalculatesa"clean"spectraforeachpeak.
Andatlastitidentifiesthecompoundviaalibrarysearch.
Indeeditsmorecomplicated.
YoucanreaditintheAMDISMethodPaper:"AnIntegratedMethodforSpectrumExtractionandCompoundIdentificationfromGC/MSData"byStevenE.
SteinAMDISneeds:qForlargedatefileswithmorethan100substances:APentium-200orbetterwithWindows(forsmalldataaPentium90isok).
qWindowsNTbasedsystem(WindowsNT/2000)isrecommended-becauselargearraysarehandledandmemorysystemandfilesystemareupto20%faster.
qAuserwhoknowsalittlebitaboutGCtechniquesandMSdataevaluation,toavoidfalsepositiveandfalsenegativeidentifications.
AMDIS32V2.
1canhandlefilesfrom:Bruker(*.
msf)Finnigan(GCQ,INCOS,andITDSformats)(*.
ms;*.
mi;*.
dat)HPBenchtopandMSEngines(*.
ms)HPChemstation(*.
d)InficonGCMS(*.
acq)MassLynxNTFormats(*.
*)MicroMass(*.
)NetCDF(*.
netCDF)Perkin-ElmerTurboMass(*.
raw)SaturnSMS(*.
sms)ShimadzuMSFiles(*.
R##)Shrader/GCMate(*.
lrp)VarianSaturnFiles(*.
ms)Xcalibur(*.
raw)[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
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WhatisAMDISCONTENTSIntroductionPrologDetailedAMDISat-a-glanceAdvancedImportantfeaturesofAMDISDownloadsAMDISprogram,Handbooks,Literature,PatentsandLinksBenchmarksAMDISperformanceAdvancedAMDIS(AutomatedMassSpectralDeconvolutionandIdentificationSystem)fromNISThassomeimportantfeatures.
Couplingofmassspectrawithretentionindices:Thisistheonlywisetopicwhichwillsurviveinthefuture(apartfromaveryfastMSn-Detector)fortheidentificationoforganicsubstanceswithGC-MS.
Identificationofsubstancesonlyviamassspectraorretentionindices(RI)mayleadtofalseidentifiactions.
MassspectramaybeverysimiliarandRIvaluesmaybe"false"oroverlapping.
Itsobviousthatthemoredescriptors(vectors)existforacertaincompound,themoretrustworthytheinformationwillbe.
TheconceptoftheAMDIStargetlibrariesThisingenioustopicisamilestoneforscientiestworkingwithGC-MS/LC-MS.
Astupidsearchforallsubstancesexistinginacertainchromatogrammaybeinterestingbutnottrulyclever.
Alwaysremember-CAScurrentlyknowsabout30millionsubstances(2002)-asystematizationisindispensable.
Searchingforaspecialgroupofsubstances(alkanes,chloro-compounds,nitro-compounds)oragroupofsubstanceswithaspecificprincipleofaction(toxic,endocrine,carcinogenicsubstances)willleadtoacomprehensiveidentificationofsubstances.
LibraryhandlinginAMDISManyprogramsforGC-MSorLC-MSdataprocessingcanproduceuser(massspectral)librariesfromchromatograms.
ButAMDIShasauniqueconceptofhandlingtheselibraries.
Peakscanbeaddednotonlypeakbypeak,buttheycanbeprocessedinonestep.
AMDISpostprocessing-spectralsimilarityThisAMDIStopicclassifies(ifpossible)allcompoundsinadatafile.
Evenifdatabasesearchfailsyouwillgetaninformationaboutcertainsubstances.
Inmostcasesthesecompoundswillberelatedstructurally.
InthepictureyouseeaSIM-ClasswithallthreeDichlorobenzenes(markedwithaT).
Inaformertargetlibrarysearchtheywerenotidentified.
Butinthenextsteponecanevaluatethem"enbloc".
Thisimportantstepofsystematizationwillfailinsomecases(iftheresolutionistolow).
Butwiththepowerfullibraryeditoryoucanexportallpurecompoundsandcanclassifythecompoundswithexternalprograms.
Youwillfindsomeideasintheamdis.
netchemometricssection.
AMDISpostprocessing-VARMUZAclassifiersIfyouhavenootherinformationaboutacertainsubstance-youcanchoosethisprocedure.
Thisisanexpertalgorithmwhichwilldetectspecialfunctionalgroupsorsubstructures.
YouwillfindthesubstructuresintheAMDIShandbook(amdis.
netliteraturesection).
Onlysomeoftheseclassifiershaveahighdiscriminatingpower.
Asanexampleyouwillfindmanytargetspointingtoelementalsulfur.
Butthereisabsolutlynosulfur.
InthecurrentversionofMSclassexist160classifiersfor85substructures.
Thismodulisalsothe(vulnerable)backboneoftheoutstandingMOLGEN-MSprogram.
Asyoucanseeinthegraphics-all3Dichlorobenzenesarecorrectlyidentifiedasanaromaticsystemwithchlorine.
AnotherpowerfulexpertalgorithmforsubstructuredeterminationfrommassspectracanbefoundintheNIST-MS-Searchprogram(S.
E.
Stein,J.
Am.
Soc.
MassSpectrom.
,1995,6,644-655).
Youcanusebothapproachesifyouhaveabsolutelynoinformationaboutasubstance.
AMDISpostprocessing-comparedatafilesEverychromatographerknowsthisnicepracticetooverlaychromatogramsandtocomparethemviathegraphicalpeakpattern.
Thismaybehelpfulinsomecasesbutisonlyaverysimplemethod.
WithinAMDISyoucancomparethemviamassspectraandretentionvalues.
Thistopicallowstofindsubstanceswichareexistingorabsentinacertainchromatogram.
Youhavetoopenbothrunsinoneactivewindow.
[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
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WhatisAMDISCONTENTSIntroductionPrologDetailedAMDISat-a-glanceAdvancedImportantfeaturesofAMDISDownloadsAMDISprogram,Handbooks,Literature,PatentsandLinksBenchmarksAMDISperformanceDownloadsAMDIS(AutomatedMassSpectralDeconvolutionandIdentificationSystem)isanew(easytouse)sophisticatedsoftwareforGC-MSdatainterpretationfromNIST.
OriginalsitesfromNIST:AMDISHomeqAMDISDownloadPage-withtheAMDISHandbookandtheAMDISmethodpaperqNIST/EPA/NIHMassSpectralLibraryqPublicationswithAMDIS:-youcanalsoreadthelargerpagewithabstracts[LINK]Deconvolutiongaschromatography/massspectrometryofurinaryorganicacids-potentialforpatternrecognitionandautomatedidentificationofmetabolicdisorders;JohnM.
Halket*,AnnaPrzyborowska,StephenE.
Stein,W.
GaryMallard,StephenDown,RonaldA.
Chalmers[LINKqComparisonofgaschromatographypulsedflamephotometricdetectionmassspectrometry,automatedmassspectraldeconvolutionandidentificationsystemandgaschromatographytandemmassspectrometryastoolsfortraceleveldetectionandidentification;ShaiDagan,J.
Chrom.
A.
,868,2000,229-247[LINK][LINK2]q1999IFTAnnualMeetingAbstract48-6-EffectofsaltconcentrationonthevolatilecompositionofcucumbersfermentedwithaLactobacillusplantarumculturethatdoesnotproducecarbondioxidefrommalicacid:R.
F.
MCFEETERS,C.
S.
Palma,H.
P.
Fleming,andF.
Breidt[LINK]qThenewAutomatedMassSpectrometryDeconvolutionandIdentificationSystem(AMDIS)May/June1998;AntonyN.
Davies(ISASDortmund)[PDF]q1998VersionoftheNIST/EPA/NIHMassSpectralLibrary—NIST98;ByO.
DavidSparkman[LINK]qHelpfilescompiledbyJamesL.
Little[LINK]qAsteptowardsMulti-targetedProfilingofPhytohormonelevelsinPlantsamples;C.
Wiesner,L.
Willmitzer,J,Kopka[PDF]qAsystematicapproachtobiochemicalprofiling;NormGlassbrookandJohnRyals;CurOpinPlantBiol.
4:186-190.
13.
[LINK]qAnIntegratedMethodforSpectrumExtractionandCompoundIdentificationfromGC/MSData;S.
E.
Stein;NIST;JournaloftheAmericanSocietyofMassSpectrometryinVolume10,1999,pages770-781.
[PDF]qNewsoftwaresolutionsforanalyticalspectroscopists;AntonyN.
Davies;ISASDortmund;[LINK]qIntegratedstudiesonplantbiologyusingmultiparalleltechniques;OliverFiehn,SebastianKloskaandThomasAltmann;Curr.
Opp.
Biotech,12,2001,82[PDF]qCombininggenomics,metabolomeanalysis,andbiochemicalmodellingtounderstandmetabolicnetworks,OliverFiehn;CompFunctGenom2001;2:155-168.
[PDF]qScreeningofBrazilianfruitaromasusingsolid-phasemicroextraction-gaschromatography-massspectrometry;FabioAugusto,AntonioLuizPiresValente,EduardodosSantosTada,SandraReginaRivellino;JournalofChromatographyA,873(2000)117-127;[LINK]qMolecularandmorphologicapproachestodiscriminationofvariabilitypatternsinchubmackerel,Scomberjaponicus;MariaInesRoldan,RicardoG.
Perrotta,MartiCortey,CarlesPla;JournalofExperimentalMarineBiologyandEcology253(2000)63-74[LINK]qResistivelyHeatedGasChromatographyCoupledtoQuadrupoleMassSpectrometry;JensDallüge,RenéVreuls,DickvanIperen,MartijnvanRijn,andUdoA.
Th.
Brinkman[PDF]qTheRapidCharacterisationofComplexMixturesusingaWideDynamicRangeBenchtopGC/TOF-MS;JonathanHughes,LuLin,NickBukowski[PDF]q[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
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WhatisAMDISCONTENTSIntroductionPrologDetailedAMDISat-a-glanceAdvancedImportantfeaturesofAMDISDownloadsAMDISprogram,Handbooks,Literature,PatentsandLinksBenchmarksAMDISperformanceAMDISBenchmarksAMDISisaveryCPUandmemoryintensiveprogram.
Thefollowingprocedurescomparethetimesfordeconvolutionandlibrarysearchunderdifferentconditions.
AMDIStestfile:50p0830d;purestandards:lownoise;peakshapeOKqEPAmethod524.
2purgeandtrapGC-MSanalysisofvolatileorganiccompoundsinwater(60volatilecompounds).
qtargetlibrary:NISTEPA.
MSL(1112compounds)qcomponentwidth:20qVL=verylow;L=LOW;M=midlle;H=high;VH=veryhighqWIN98;Athlon1700Mhz;512MBRAM;IBMICSLHDqResults:Adjecent(neighbouring)peaksubtraction(lowtohigh)hasnoimpactinlowresmode(seeendofthistable)-butinhighresmodethenumberoftargetanalyteswillincrease.
Resolution(lowtohigh)increasesnumberoftargetanalytesandcomponents.
Sensitivity(lowtohigh)increasesnumberoftargetanalytesandcomponents.
Shaperequirements(lowtohigh)hasnoimpactinlowresmode,butwilldecreasethenumberoftargetsandcomponentsinhighresmode.
Recommendation:1.
Startwithapeaksubtractionof2,shapereq.
high,lowresolutionandverylowsensitivity2.
Changesensitivitytomedium3.
ChangeresolutiontomediumAfterallstepsdoatargetlibrarysearchorNISTsearchandcompareyourresults.
Allthesefactorsstronglydependonthekindofyourdatafile(noise,peakoverlappetc.
)BenchmarkTablePeaksubtract.
ResolutionSensitivityShapeReq.
TargetsComponentsTime[s]2LVLL77952.
82LLL9111732LML10015342LHL10219642LVHL1262806,52LVLL77952,82LVLM78972,52LVLH79952,52LVHL12628072LVHM12927762LVHH11021352MVLL15916762MLL19423392MML233326102MHL252361102MVHL307559152MVHM276550152MVHH229476132HVLL24925992HLL302373122HML370519172HHL377586192HVHL432878252HVHM392868242HVHH306775202HVLM20825992HMM320522162HVHM392868242HVLH173252142HMH267496142HVHH30677520ImpactofpeaksubtractionLowresmode:TrendofincreasingpeaksubtractionhasnoeffectHighresmode:IncreasingtargetsbutconstantcomponentsandincreasinganalysistimeNLVLL74952,51LVLL76952,52LVLL77952,8NHVHH17874871HVHH219777122HVHH30677520ComparingtheimpactofdifferenttargetlibrariesConditions:seeaboveqInitvariables:Peaksubtract:2;Resolution:High;Sensitivity:Veryhigh;ShapeReq:LowqResults:Detectedtargetsmaymedifferent(duetotheselectedtargetlibrary)butdetectedcomponents(eveniffalse)vary.
WhyAnalysistimemaynotincreasewithincreasingnumberoftargetanalytes(seenistepa/nisttox).
WhyOna"fastsystem"(Athlon1700Mhz;512MBRAM)eventhesearchforall878componentsintheNIST98librarymaybeacceptable.
TargetLibrarynumberoftargetsinlibrarytargetscomponentstime[s]0.
msl0085881.
msl178599grobx.
msl57158619nistfda.
msl41917986214nistff.
msl99314887023nistepa.
msl111243287825nisttox.
msl12515386219FullNIST98search(matchfactorin%)forall878componentsinNormalmodeNIST98(70%)12913634487860NIST98(80%)12913623187860NIST98(90%)1291368387860NIST98(95%)1291361887860NIST98(99%)1291361187860Therecanbeaspeedincreaseofnearly10%ifthefullNIST98(oranyotherlibrary)isintheharddiskcache.
(f.
e.
,with512MBRAMinstalled)PeopleCONTENTSInternalSteveSteinPeopleThissectioncontainsinformationaboutpeoplewhoworkinthefieldofchemometrics,liquid/gaschromatography,massspectrometryandprogramming.
Feelfreetoincludeyournamehere.
Sendmeyour"personal"page.
StephenE.
Stein-NIST-AMDIS,NIST-MS-Search,NISTWebbookqJamesLittle-onmass-spec-groupshasalotofinformationaboutproperusingofNIST-MS-Searchprogramm(linkcontainsliterature)qO.
D.
Sparkman-SparkmanandAssociates,Antioch,CAsomerecoucesongoogleandmass-spec-groupandliterature.
qDonR.
Scott-wrotesomeimportantalgorithmsaboutmass-spectrainterpretation-(linkcontainsliterature)qKurtVarmuza-importantchemometricsgroup-wrotetheclassifierimplementationsforAMDISandMOLGEN-MSgoogle1andgoogle2andliteratureqAntonyN.
Davies-JCAMP,internetandchemistryandalotmorestuffqChristophSteinbeck-cheminformaticsgroupinJenawithsomeCASE(Computer-AssistedStructureElucidation)programsandJAVAqJrgHau-(trydejanews)-wroteafinemass-spec-program(MSGraph)andhasnetCDFresourcesandmanyotherinterestingstuff.
qAntonyWilliams-pleasenotetheextensiveliteraturesectionqAvivAmirav-fastGC(supersonicmolecularbeams),pulsedflamephotometricdetector-googleqHansLohninger-chemometricssoftwareandalotofprogrammingqWolf-D.
Ihlenfeldt-wrotetheCACTVSsystemandEnhancedNCIDatabaseBrowser-readtheinterestinglecturesqSteveHellers-computers,mass-spectra,chemistry,datahandlinginchemistry-readtheSteven.
R.
HellersresumeqDesireLucMassart-calibrationandfundamentalsinchemometricsqFengGan-worksinseveralfieldsofchemometrics(librarysearchofmassspecra)qBarryK.
Lavine-dataminingandchemometricsqPlamenNikolovPenchev-applicationofchemometricmethodsforidentificationoforganiccompoundsqFrankAntolasic-wroteWSEARCHoneofthefirstfreeprogramsforGC-MSdataevaluationqRichardBrereton-chemomtricsgroupinBristol-visitabout75freechemometricarticlesinTheAlchimistandalotofotherusefulresourcesq[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
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StephenE.
Stein(NIST)SteveworksattheNationalInstituteofStandardsandTechnologyasaNISTFellow,wherehehasbeeninchargeoftheNISTMassSpectrometryDataCentersince1988.
HewasbornonthelowereastsideofManhattan,NewYorkCityonDecember13,1948andgrewupinmostlyintheBronx.
HegraduatedfromtheUniversityofRochesterin1969withadegreeinChemistryandearnedaPh.
D.
inPhysicalChemistryfromtheUniversityofWashington,Seattlein1974,intheareaofGasPhaseKinetics.
HespenttwoyearsintheThermochemistyandChemicalKineticsDivisionofSRIInternationalinMenloPark,CaliforniaasaResearchAssociate/StaffScientistandfiveyearsintheChemistryDepartmentofWestVirginiaUniversityasanAssistant/AssociateProfessor,workingmostlyintheareaofhightemperaturekinetics,especiallyinitsapplicationtocoalchemistry.
HecametoNIST(thenNBS)in1980wherehecontinuedworkinkineticsforseveralyearsbeforebecominginvolvedincomputerapplicationsofchemicalreferencedata,assumingresponsibilityfortheNIST/EPA/NIHMassSpectralLibraryin1988.
Sincethenhehasledthecomprehensiveevaluationofthelibraryandbeeninvolvedinthedevelopmentofalgorithmsandsoftwareforevaluatingdataandextractingchemicalinformationfromthisresource.
Hehasalsobeeninvolvedinanumberofotherreferencedataprojects,includingtheNISTChemistryWebBookandseveralchemicalthermodynamicsdataprograms.
HehasreceivedtheDepartmentofCommerceGoldMedal,theACSStorchAwardinFuelScience,theACSPatterson-CraneAwardandNISTAppliedResearchandSchlichterAwards.
Hehaspublishedover75researchpapersandbeenaprincipaldeveloperofseveraldataproductsincludingtheNISTMassSpectralSearchProgram,theAMDISGC/MSDeconvolutionProgram,theNISTStructuresandPropertiesProgramandtheNIST/EPAGasPhaseInfraredLibrary.
(FromFACCSinformation)qLiterature:Scirus(onlysomecitations)qAddress:NISTqProjects:AMDIS,NIST-MS-Search,NISTWebbook,[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]WendenSiesichmitKommentarenoderFragenbezüglichderSiteanWebmaster@company.
comCopyright,Firmenname,alleRechtevorbehalten.
ChemometricsCONTENTSProgramsProgramsanddatabasesforsmartdataevaluationLiteratureReferences,LinksandmorePatentsPatentsinGC/LC-MSdataevaluationExamplesClassificationofGC/LC-MSdataChemometricsforcomprehensiveGC/LC-MSdataevaluationThedevelopmentofnewGC-MSorLC-MSdevicesandtechniquesmadeasignificantprogressinthelastyears.
Butthe"stickingpoint"isthatthesedevicesproducetoomuchdatawhichcannotevaluatedinaproperway.
"Comprehensivedataevaluation"meansthatwetryto"squeezeout"allinformationfromourrawdata-witheverypossibleapproach.
Inthefollowingsectionsyouwillfindsomeprogramswhichcanhelpyouinthisway.
Programs-formultivariatestatistics,expertalgorithmsanddatabasesqLiterature-selectedliteratureforcomprehensivedataevaluationqPatents-includingmostfeaturesofmodernGC/LC-MSdataevaluationq[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
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ChemometricsCONTENTSProgramsProgramsanddatabasesforsmartdataevaluationLiteratureReferences,LinksandmorePatentsPatentsinGC/LC-MSdataevaluationExamplesClassificationofGC/LC-MSdataChemometricsforcomprehensiveGC-MSdataevaluationDeconvolutionanddatahandlingAMDIS32V2.
1(freedownload)usewithNIST98[LINK]qMassFrontierfromHighChemandThermo/Finnigan(nodemo)[LINK]qMassLIB(demoavailable)[LINK]qACD/MSManager(demoavailable)[LINK]qRIZAGC/MSDatabase(freedownload)[LINK]ThefreeRIZAGC/MSDatabaseallowsacoupledsearchofmassspectraandretentionindicesfromAMDISprocessedGC-MSfiles.
Thusitkeepsformerlyprocesseddataintheactualworkprocess.
qMassSpectralDatabasesThereexisttwolargemassspectraldatabaseswhichwhereassembledfromdifferentsources.
TheWiley5theditionandNIST98hadanoverlapof36,847spectra.
Forafastandsecureidentificationofunknownspectrayouneedbothlibraries.
Wiley7thedition(338,000spectra)(demoavailable)[LINK]qNIST98(129,136spectra)(demoavailable)[LINK]qNIST02(175,214spectra)[LINK]qGCRetentionIndicesUptonowthereexistnouseful(thatmeanslarge)retentionindexdatabase.
YoucanuseAMDISforbuildingauserRIdatabaseandstoretheresultsintheRIZAGC-MSdatabase.
AsaquickremedyyoucanlookattheRESTEKcatalog.
OryoucanmakearoughestimatewiththehelpofboilingpointsfromEPISUITE.
IfyouwanttoplayalittlebitwithretentiontimesyoucanuseProezGC(demoavailable)[LINK]ortheqACD/GCSimulator.
(demoavailable)[LINK]qForcommoncongeneranalytes(PCBs,PCNs,dioxines)publishedRItablesexist.
YoumayalsousesmallretentiontimelibrariesliketheAgilentPCBCongenerGC/MSRTLDatabase[LINK]ortheqAgilent/NMSLABForensicToxicologyGC/MSRTLDatabase[LINK]qTobacco/SmokeMassSpectralLibraryandRetentionTimeDatabase[LINK][PDF]qPrograms-ChemicalsandPropertiesEPAEPISuite(freedownload)[LINK][LINK2]ThefreeEPI-Suitecontainssome103.
000structures+CASnumbers(SMILECASdatabase)and(PHYSPROPdatabase)witharound25,000compoundswithsomeexperimentaldata(logP,bp,henry.
.
)andyoucanalsocalculatealotofphysico-chemicalproperties(bp,logp,simpletoxicity)qMolgen-MS(demoavailable)[LINK]EvaluationofLowResolutionElectronImpactMassSpectrawithoutDatabaseSearch;Modules:MSclass(massspectraclassification)ElCoCo(elementalcompositioncomputation)MOLGEN(molecularstructuregenerator)ReNeGe(reactionnetworkgenerator)qMetabolitesAsweareworkinginalivingworldtherearealwaysmetabolitesorbreakdownproductsofchemicals.
Foracleveridentificationyouneedmetabolitedatabaseslike:MetabolitedatabasefromMDL(8,590parentcompounds)[LINK]qMetabolismDatabasefromAccelrys[LINK]qEnvironmentalFateDatabase(EPAundSyracuseResearch)(free)[LINK]qUniversityofMinnesotaBiocatalysis/BiodegradationDatabase(free)[LINK]qIfyouwanttoidentifymetabolitesofneworunknownchemicalsyoucanuseexpertalgorithmslike:MetabolExpertfromCompuDrug(demo)[LINK]qMeteorfromUniLeeds[LINK]qCATABOLfrom(UniversityBurgas)[LINK]qPrograms-StatisticsKyplot-statisticprogram[LINK]Multivariateanalysis,t-tests,ANOVAs,regression,PCA,clusteranalysis,factoranalysis,discriminantanaylsis,canonicalcorrelation,survivalanalysisqDatalab(Lohninger)[LINK]Univariatelinearandparabolicregression,rankcorrelation,multiplelinearregression,principalcomponentanalysis,neuralnetworks,KNN-modelling,hierarchicalclustering(dendrograms),etc.
qADE-4(UniLyon)[LINK]PCA(PrincipalComponentsAnalysisandextensions),COA(COrrespondenceAnalysisandextensions),HTA(HomogeneousTablesAnalysis),MCA(MultipleCorrespondanceAnalysisandextensions),DDUtil(Complementstobasicanalyses)andMatAlg(Matrixcomputations).
UniVarReg,OrthoVar,LinearReg(Linearrgressions),Discrimin(Discriminantanalyses,betweenandwithinclassanalyses),Projectors(PrincipalComponentAnalysiswithrespecttoInstrumentalVariables)andCCA(CanonicalCorrespondanceAnalysis).
DMAUse(multipledistancematricesanalysisandbiodiversitymeasures),Clusters(clusteranalysis)etDendrograms(clusteranalysisgraphics).
qCompoundDatabasesRemembertheCASserviceknowstodayaround30millionorganiccompounds-weknowaround0.
5millionmassspectra.
Thisisaverylargegap.
Thereforeasmartchromatographerneedstoknowallpossiblecompounds.
Q:WhynotuseCASA:Databasepolitics,f.
e.
ingermanyisaverydelicatesubject.
MostofthegermanuniversitieshavenomoneyforafullCASservice(withoutmajorrestrictions).
Theannualshillyshallyingaboutanewsubscriptionwillfailinmostcasesbecausethereisnomoney.
Databasepoliticsinscienceingeneralisadifficultthing.
Apartfromsomeexceptionsitisnotreasonabletopayaninadequateamountofmoneyfortheownreengineeredresults.
Policy-makersdonotpayattentiontothisimportanttopic.
WouldntitbebetterifallOECDcountriessharetheannualcostsofCAS(~$30Mio.
)andgainfreeaccessChemIDPlus-[LINK]Toxlinecontainsalsoliteratureforanalyticalchemistry(coverage1945.
.
.
today).
YouneedtheMDLIchime-pluginforcopy/pastefromISISDrawandotherapplications[LINK]qEnhancedNCI(CACTVS)databasebrowser-[LINK]Veryflexibleopendatabaseconceptwithmultipleinputandoutputoptions.
qSMILECASdatabase-[LINK]Containsabout103.
000structureswithnameandCASnumbersasbackboneoftheEPI-Suite.
qAvailableChemicalsDirectory(ACD)-[LINK]Containsaround400000uniquecompoundsfrom700differentsuppliers.
Trailwithinchemweb.
comq.
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ChemometricsCONTENTSProgramsProgramsanddatabasesforsmartdataevaluationLiteratureReferences,LinksandmorePatentsPatentsinGC/LC-MSdataevaluationExamplesClassificationofGC/LC-MSdataLiteratureforcomprehensiveGC-MSdataevaluationAMDISAMDISuserguide;W.
GaryMallardandJanielReed;[PDF]qAnIntegratedMethodforSpectrumExtractionandCompoundIdentificationfromGC/MSData;S.
E.
Stein;[PDF]qMS-Database-SearchMostofusefulinformationarefromJamesD.
Little-thereare8papers[Link]qTheCriticalEvaluationofaComprehensiveMassSpectralLibrary;P.
Ausloos,C.
L.
Clifton,S.
G.
Lias,A.
I.
Mikaya,S.
E.
Stein,andD.
V.
Tchekhovskoi;O.
D.
Sparkman,V.
Zaikin,DamoZhu;[PDF]qANovelApproachofRetrievalofMassSpectrumofMixture;FengGanandYizengLiang[PDF]qLibrarySearchofMassSpectrawithaNewMatchingAlgorithmBasedonSubstructureSimilarity;FengGan,Jia-hongYangandYi-zengLiang[PDF]qNeuralNetworkasaPatternRecognitionToolinSpectroscopy;ChengKokChoi;HongKongBaptistUniversity[LINK]GivesaniceoverviewaboutthemostMS-SEARCHalgorithmslike(ProbabilityBasedMatching(PBM)methodfromMcLaffertyandD.
B.
Stauffer,similaritysearch,"dotproduct"searchalgorithmfromS.
E.
SteinandD.
R.
Scott)andothers.
qGCRetentionIndicesMakingsenseofnontargetcompounddatafromGC-MSlibrarysearches;WilliamP.
Eckel[PDF](Leeretentionindex)qNewDesignoftheAlgorithmforGCRetentionIndicesofAnyOrganicCompoundsPrecalculationfromTheirPhysico-ChemicalConstants;IgorG.
Zenkevich;[PDF]qBuildingaComprehensive,EvaluatedCollectionofGCRetentionIndicesfromLiteratureData;J.
K.
Klassen,S.
E.
Stein,I.
G.
Zenkevich[PDF]qChemometricsFromMSDataviaChemometricstoChemicalStructureInformation;K.
Varmuza;[PDF]qClusteringandClassificationofAnalyticalData;BarryK.
Lavine;[PDF]qAppliedChemometrics:FromChemicalDatatoRelevantInformation;K.
Varmuza;[PDF]qThefeasibilityoflatentvariablesappliedtoGC-MSdata;F.
Brakstad[Scirus]qAnwendungmultivariaterMethodenundkünstlicherneuronalerNetzezurKlassifizierungvonSpirituosenmittelsHeadspace-GC-MS-Kopplung;P.
Kursawe[PDF]q[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
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ChemometricsCONTENTSProgramsProgramsanddatabasesforsmartdataevaluationLiteratureReferences,LinksandmorePatentsPatentsinGC/LC-MSdataevaluationExamplesClassificationofGC/LC-MSdataPatentsforGC/LC-MSdataevaluationPatentsarenicesourcesforaspecialviewinside.
Iwilllistsomeinterestingpatentsfrommassspectrometry,dataevaluation,devicedevelopment.
Asmanyservicesareoutdatedveryfast,youcanalsosearchforyourselfattheUSPatentOfficeorDelphion.
MassspectrometryUS5218529:Neuralnetworksystemandmethodsforanalysisoforganicmaterialsandstructuresusingspectraldata;Meyer;BerndJ.
,Athens,GA;Sellers;JeffreyP.
,Suwanee,GA;Thomsen;JanU.
,Fredricksberg,Denmark;UniversityofGeorgiaResearchFoundation,Inc.
(Athens,GA)Apparatusandprocessesforrecognizingandidentifyingmaterials.
Characteristicspectraareobtainedforthematerialsviaspectroscopytechniquesincludingnuclearmagneticresonancespectroscopy,infraredabsorptionanalysis,x-rayanalysis,massspectroscopyandgaschromatography.
Desiredportionsofthespectramaybeselectedandthenplacedinproperformandformatforpresentationtoanumberofinputlayerneuronsinanofflineneuralnetwork.
Thenetworkisfirsttrainedaccordingtoapredeterminedtrainingprocess;itmaythenbeemployedtoidentifyparticularmaterials.
Suchapparatusandprocessesareparticularlyusefulforrecognizingandidentifyingorganiccompoundssuchascomplexcarbohydrates,whosespectraconventionallyrequireahighleveloftrainingandmanyhoursofhardworktoidentify,andarefrequentlyindistinguishablefromoneanotherbyhumaninterpretation.
[PDF][PDF2]Time-of-FlightmassspectrometryUS5175430:Time-compressedchromatographyinmassspectrometry;Enke;ChristieG.
,EastLansing,MI;Holland;JohnF.
,Lansing,MI;McLane;RichardD.
,Lansing,MI;Yefchak;GeorgeE.
,Lansing,MI;MeridianInstruments,Inc.
,Okemos,MIAprocessandapparatusemployingthetimecompressionofchromatographyinmassspectrometrywitharraydetectioninwhichthetimecompressedinformatioinisdeconvolutedbymathematicalanalysisforrecoveryofanalyticalinformationmadeinaccessibleinthetimecompressionandtherebyresultinginadecreaseinanalysistimeandimprovedcomponentidentificationwithoutlossofsensitivity.
[PDF][PDF2]DeconvolutioninMassspectrometryEP0708475:Massspectradeconvolutionmethod;Gray,ZacharyA.
;Abel,RogerH.
Hewlett-PackardCompany;1995Massspectralanalyzerprovidingautomateddiscovery,deconvolutionandidentificationofmassspectrum.
Conventionallyacquiredmassdatafile(180)isre-sortedfromchronological(181)toprimarilyion-massorder(182)andsecondarilytochronologicalorder(183)withineachion-massgrouping.
Foreachion-massmeasured,localpeaksormaximumsareidentifiedthroughanintegratormeans.
Alllocalmaximumsarethensortedandpartitioned(184)suchthatasetofdeconvolutedspectraisobtainedsuchthateachelementofthesetconstitutesanidentifiablecompound.
Compoundsarethenmatchedtoreferencespectrainlibrarydatafiles(185)byconventionalprobabilisticmatchingroutines.
[PDF][LINK]US4807148:Deconvolvingchromatographicpeaks;Lacey;RichardF.
,PaloAlto,CA;Hewlett-PackardCompany,PaloAlto,CA;1989:DeconvolutionofuptothreeoverlappingchromatographicpeaksisprovidedinwhichpurespectralcomponentsareextrapolatedfromaEuclidean-normalizedexpressionofchromatographicdatainthespaceofthethreeprincipalfactors.
AcoordinatetransformationtoplanarcoordinatesafterexpansioninfactorspaceandbeforeextrapolationyieldsthesimplicityoflinearextrapolationincombinationwiththeinherentaccuracyofEuclidean,asopposedtostandard,normalization.
Theestimationofthepurecomponentspectrapermitstheconstructionsofaconcentrationmatrix.
Improvedestimatesandanerrorboundareprovidedbyapplyingassumptionsofnon-negativityandlimiteddeviationfromthemeanstotheconcentrationmatrix.
[PDF]US4752888:Methodofdeterminingmajorandminorpeaksinachromatogramusingadataprocessor;Yoshihara;Touhachi,Katsuta,Japan;Hitachi,Ltd.
,Tokyo,Japan;1985Adataprocessorforchromatographyoperatestoseparatelyrecognizethepeaksofacompositepeakofachromatogram.
Atfirst,inordertoseparatethepeaks,themaximumpointofthepeakofthechromatogramisdetermined,andextrapolationlinesaredrawnfromsaidmaximumpointtotheindividualpointsofthechromatogram,andthenthegradientsofthelineschangingfromtheminimumtothemaximumaredetermined.
Bydeterminingthechangesofthegradientsoftheextrapolationlinesandintersectionpointsoftheextrapolationlinesandthechromatogram,themajorandminorpeakareseparatedsothattheshoulderpeakcanbejudgedremarkablyaccurately.
[PDF][PDF2]US5453613:Massspectrainterpretationsystemincludingspectraextraction;Gray;ZacharyA.
,PaloAlto,CA;Abel;RogerH.
,Cupertino,CA;1994Amassspectralanalyzersystemprovidingautomateddiscovery,deconvolutionandidentificationofmassspectrumistaught.
Conventionallyacquiredmassdatafilesarere-sortedfromchronologicaltoprimarilyion-massorderandsecondarilytochronologicalorderwithineachion-massgrouping.
Foreachion-massmeasured,localpeaksormaximumsareidentifiedthroughanintegratormeans.
Alllocalmaximumsarethensortedandpartitionedsuchthatasetofdeconvolutedspectraisobtainedsuchthateachelementofthesetconstitutesanidentifiablecompound.
Compoundsarethenmatchedtoreferencespectrainlibrarydatafilesbyconventionalprobabilisticmatchingroutines.
[PDF]US4837434:Massspectrometrysystemandmethodemployingmeasurement/surveyscanstrategy;James;CraigA.
,PaloAlto,CA;Hewlett-PackardCompany,1989Agaschromatographyplusmassspectrometrysystemimplementsascanstrategyinwhicheachfullrangescanalternatesbetweenanormalmeasurementmodeandasurveymodebasedonablock/gapmapmadeduringthepreviousscan.
Surveymodeisusedwithinregionsthatweredeterminedinthepreviousscantolacksignalaboveapredeterminedthreshold.
Spectraldataisgeneratedduringmeasurementmodeoperation.
Eachscanservesbothmeasurementandmappingfunctionsinawaythatavoidsmassfilterjumps,sinceeachscanismonotonicovertheentirescanningrange.
[PDF][PDF2]US6147344:Methodforidentifyingcompoundsinachemicalmixture;Annis;D.
Allen,Cambridge,MA;Birnbaum;Mark,NewYork,NY;Birnbaum;SethN.
,Boston,MA;Tyler;AndrewN.
,Reading,MA;Neogenesis,Inc,Cambridge,MA;2000Atechniqueforautomaticallyanalyzingmassspectrographicdatafrommixturesofchemicalcompoundsisdescribedconsistingaseriesofscreensdesignedtoeliminateorreduceincorrectpeakidentificationsduetobackgroundnoise,systemresolution,systemcontamination,multiplychargedionsandisotopesubstitutions.
Thetechniqueperformsamassspectrumoperationonacontrolsample,producingafirstgroupofoutputvalues.
Next,performamassspectrographicoperationonasampletobeanalyzed,producingasecondgroupofoutputvalues.
Selectafirstm/zratioforamaterialexpectedtobepresentinthemixturefromapredeterminedlibraryofcalculatedmassspectrometeroutputspectrumsandsubtractthevalueofthecontrolsampleattheexpectedoutputvaluefromthevalueoftheanalyzedsample,andcomparethedifferencetoapredeterminedvalue.
Ifthevalueisgreaterthanthepredeterminedvaluethusindicatingthatthesignalisabovethebackgroundnoiselevel,generatingarecordatthatm/zvalueforanexpectedmaterial.
Performingthesamemassspectrumoperationseveraltimestoeliminaterandomnoiseandbackgroundcontamination.
Next,identifypeakvaluesthatdonthavetheexpectedpeakwidthorproperretentiontimefortheseparationmethod.
Identifymultiplychargedionsbyexaminingpeakseparation.
Examinethem/zlocationoftheexpectedmaterialandcompareintensityattheexpectedm/zlocationwiththeintensityatthenextlowerm/zrecordedpeaktoidentifypeaksrelatedtoatomicisotopesubstitution.
Withsuchatechnique,massspectrographdataanalysismaybegreatlysimplifiedbytheidentificationofprobablespurioussignals,andanalysiswillbecomesimplerandmoreaccurate.
[PDF][PDF2][Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
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ChemometricsCONTENTSProgramsProgramsanddatabasesforsmartdataevaluationLiteratureReferences,LinksandmorePatentsPatentsinGC/LC-MSdataevaluationExamplesClassificationofGC/LC-MSdataExamplesforcomprehensiveGC/LC-MSdataevaluationClassificationofGC-MSdataIncomplexsamplesupto200.
.
500compoundscanbedetected.
Thereforeaclassificationisessential.
Insomecasesaclassificationviaretentiontimeorpeakheightmaybeadequate.
TherearelotofexampleswithclassificationofGCdatawithdifferentmultivariatemethods.
AnonlineexampleistheChemometricAnalysisofGasChromatographicDataofOilsfromEucalyptusspecies.
Youwillfindotherexamplesandreviewsintheliteraturesection.
Butforafineranalysisyoucandoaclassificationoftherawmassspectra(alsoincludingretentiontimes).
Theserawsamplescanbeclassifiedusingsupervisedandunsupervisedmethodslike:partialleastsquares-PLSqartificialneuralnetworks-ANNqself-organizingmaps-SOM(anANNmethod)qlineardiscriminantanalysis-LDAqk-nearestneighbours-k-NNqsoftindependentmodelingofclassanalogy-SIMCAqprinciplecomponentanalysis-PCAqcanonicalanalysisqclusteranalysisqAsafirststepyoucanusethespectralsimilarityinformationfromAMDISpostprocessing.
Thisisbasedonanormalizeddotproductofthespectrabeingcompared(S.
E.
Stein,D.
R.
Scott).
Ifyouwanttoclassifyyourownspectrayouneed:AMDISandtheincludedAMDISLIBRARYEDITOR-[LINK]Choosetheexamplefile50p0830dstartinlow/low/lowmode.
ExportthethepeaksviathemenuLibrary/BuildoneLibrary/Files/CreateNewLibrary/Newtargetlibrary/50P0830D.
mslNowyoucanadd"Allcomponents"orselectedtargets.
Itisimportantthatyouselect"saveastargetlibrary"asthisselectionallowsthecreationofanewfilewithallpeaks.
Inthesecondstepyouhavetosavethe*.
mslfileas*.
mspfile(simpleMSfile*.
MSP)viathe"SaveLibraryas"button.
Younowhaveafilewithrawmassspectra.
1.
LIB2NIST-[LINK]LoadtheMSPfileandconvertittoaHPJCAMPfile.
(ExternallinkfromNIST)2.
JCAMP4PCA-astext[LINK]andthenewestversionV0.
92aszipfile[ZIP]RunEXCELandstarttheVisualBasicEditorviaExtras/Macros/VisualBasicEditor.
Nowimportthejcamp4pca.
basviaFile/ImportFile*.
basAfterloadingyoushouldstartthemoduleviarunmoduleafterchoosingthefileintheprojectwindow.
Inthefollowingfiledialogboxchoose50P0830D.
HPJandconvertit.
After5secondsyounowhaveaniceexportversionofallpeaks.
EachcolumnisonecleanedAMDISpeak.
3.
Programsforclassification-[LINK]Nowyoucanimportallcleanedpeakstoyourpreferedclassificationprogram.
ForconfirmingthepeakssortthepeaksintheAMDISlibraryeditorvia"Source:SortbyID"4.
InthefollowinggraphicyoucanseeasimpleunsupervisedclassificationofrawmassspectrafromacomplexGC-MSsampleusingPrincipalComponentAnalysis(PCA)andclusteringviak-meansalgorithm.
Pleasenotethattheclustersmayhavesimiliarmassspectraandmostofthesecompoundswillberelatedstructurally,butthisisno"must".
Youshouldconfirmorverifyyourresults.
[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
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AboutEXTERNALHPChemstationInfoabouttheHP-ChemstationAboutamdis.
netThewebpageExternalthemeswithinamdis.
netNitroPAHsYouwillfindacollectiveindexaboutnitratedpolycyclicaromatichydrocarbonsonNITROPAHs.
IfyouareplanningaHPLCanalysisIrecommendthefollowingcriticalreview:"High-performanceliquidchromatographyofnitratedpolycyclicaromatichydrocarbons"byJosefCvacka,JiríBarek,ArnoldG.
Fogg,JosinoC.
MoreiraandJiríZimafromAnalyst,February1998,Vol.
123(9R18R)[DOI]HP-ChemstationThefollowingsectiongivesanoverviewaboutthepowerfulHPChemstationmacrolanguage.
Itspopularityisbasedonthe"openconcept"andsimplicity(likeBASIC).
Youcanreadalmostofthecodeandlearnfromit.
IfyouwanttowriteyourowncodeyoushoulddownloadtheChemStationMacroEditor(Macropad)fromNielsWalesonandthemacrodebugger.
IfyouarerunningtheLC(UV-VIS)Chemstationreadthe"AgilentChemStationforUV-visibleSpectroscopy-MacroProgrammingGuide"[PDF].
Forotherrevisionsyoushouldcheckoutthe450pagemonster"MacroProgrammingGuide"[PDF].
IfyouwanttoprogramtheAgilentChemStationforGC-MSD(G1034C,G1032C,G1701AA,G1710,G1701BA)youshoulddoaquicksearchforallhelpfilesinyour\hpchem\msexe\directory(macros.
hlporhpenvda.
hlp)theycovermostoftheimplementedcommands.
Youwillfindashortsummaryofmacrocommandshere:[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
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SiteMapCONTENTSSiteMapFastNavigationSitemap-OverviewHomeWhatisAMDISAMDISDetailedAMDISAdvancedAMDISLiteratureandDownloadsAMDISLiteratureAbstractsAMDISBenchmarksPeopleStephenESteinChemometricsProgramsforGC-MSdataevaluationLiteratureforGC-MSdataevaluationGC-MSPatentsChemometricexamplesExternalSiteMapAboutDejanewsGeneratedwithHTMLSiteMap(C)KaiTdter[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
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AboutCONTENTSAbouttheauthorTobiasKindAboutamdis.
netThewebpageAboutNOFTheHTMLeditorAbouttheAuthorofamdis.
netTobiasKindwasborninDresdenandgrowupinTauchanearLeipzig.
HestudiedinMerseburg,BayreuthandLeipzig.
Laterheworkedfor3yearsattheUFZ(CentreforEnvironmentalResearch)Leipzig-HalleandiscurrentlyfinishinghisPhDstudies.
Heisinterestedinenvironmentalresearch(lecture)includingchromatography(HPLC,GC-MS)andchemometricsforGC-MSdataevaluation.
Collaborationresearch:[PDF1][PDF2][PDF3].
Otherfieldsofinterestareenvironmentalremediationstrategies(ingeneral),cleanwatertechnologies(polymeradsorption,membranetechnologies),medicinal/pharmaceuticalchemistry(acetylcysteine)andprogramminganddatamanagementinchemistry.
Youcanreadsomeofmycollectedusenetcomments.
Aboutthiswebsitewww.
amdis.
netisacontributiontoAMDISandthescientificcommunity.
www.
amdis.
netwouldnotbepossiblewithouttheauthorsofAMDIS:SteveStein,OlegToropov,JaneKlassen,W.
GaryMallard,JanielReedandcontributorsBoyuYang,W.
Werther,H.
Lohninger,F.
Tancl,H.
Scsibrany,KurtVarmuza,D.
HennebergandB.
Weimann,DonR.
ScottandthegenerousfreereleaseofAMDISwiththesupportofDSWA/DTRA,OPCWandNIST.
www.
amdis.
netdealswithmodernaspectsofGC-MSdatainterpretation-includingchemometrics,liquid/gaschromatographyandmassspectrometry.
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1Nothingisperfect-andNOF5.
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ThatswhyIcallthisproggyNetobjectsConfusion.
Asyoucansee-theysoldanumberofcopiesandcountedtheproducedwebsiteswithanInteger-Overflow.
Itslike8-bitEXCEL2000;-).
Ifyoudon'tbelieveme-tryNetobjectFusioncrashes.
IfyoucomparetoMSFrontpageitisevenarawfactorof10better.
ButwhocaresWritingHTMLlikeassemblermaybefunbutisnotreallyadvantageous.
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RegisterorLogin:Password:AthensLoginEnvironmentalPollutionVolume121,Issue1,January2003,Pages81-85DOI:10.
1016/S0269-7491(02)00200-2PII:S0269-7491(02)00200-2Copyright2002ElsevierScienceLtd.
Allrightsreserved.
PolychlorinatednaphthalenesinsedimentsfromtheindustrialregionofBitterfeldWernerBrack,,a,TobiasKinda,SteffiSchraderb,MonikaMderbandGerritSchüürmannaaDepartmentofChemicalEcotoxicology,UFZCenterforEnvironmentalResearchLeipzig-Halle,Permoserstrae15,04318,Leipzig,GermanybDepartmentofAnalyticalChemistry,UFZCenterforEnvironmentalResearchLeipzig-Halle,Permoserstrae15,04318,Leipzig,GermanyReceived19December2001;accepted15March2002.
Availableonline15April2002.
AbstractBitterfeld(Germany)wasamajorsiteofchemicalproductionintheformerGermanDemocraticRepublicwithchloralkalielectrolysisasthebasicprocess.
EffluentsweredumpedviathecreekSpittelwasserintotheriversMuldeandElbe.
Despitethefactthatthechloralkaliindustryisknownasapossiblesourceofpolychlorinatednaphthalenes(PCNs),todatenodataaboutPCNpollutionintheregionofBitterfeldanddownstreamregionsareavailable.
Therefore,sedimentsofthecreekSpittelwasserwereisomer-specificallyanalysedforpenta-,hexa-andheptachlorinatednaphthalenesusingGC/MS.
Concentrationsof880,543and1120ng/gdryweightwerefound,respectively.
TheisomerpatternsuggestschloralkaliindustryasthemajorsourceofPCNcontamination.
BecauseoftheirtoxicologicalrelevancewesuggesttoincludePCNsintomonitoringandriskassessmentprogramsoftheriversMuldeandElbedownstreamofBitterfeld.
AbstractPolychlorinatednapthalenesareamajorcontaminantofsedimentsinregionsoftheformerGermanDemocraticRepublic.
AuthorKeywords:PCNs;Sediments;Isomer-specificanalysis;RiverElbeCorrespondingauthor;email:wb@uoe.
ufz.
deEnvironmentalPollutionVolume121,Issue1,January2003,Pages81-85ThisDocumentAbstractFullText+LinksPDF(145K)ActionsE-mailArticleSendfeedbacktoScienceDirectSoftwareandcompilation2003ScienceDirect.
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lVersion=0&_userid=10&md5=f0e648ea259c80cde3b855eaeccb385a[Full-textArticle][PrintVersion][CreateReference]EnvironmentalToxicologyandChemistry:Vol.
21,No.
12,pp.
2654–2662.
EFFECT-DIRECTEDFRACTIONATIONANDIDENTIFICATIONOFCYTOCHROMEP4501A-INDUCINGHALOGENATEDAROMATICHYDROCARBONSINACONTAMINATEDSEDIMENTWernerBrack,aKristinSchirmer,bTobiasKind,aSteffiSchrader,candGerritSchüürmanna(Received9January2002;Accepted7June2002)Abstract—Onthebasisofanewfractionationmethodcombinedwithinvitroethoxyresorufin-O-deethylase(EROD)inductioninarainbowtroutlivercellline(RTL-W1)andchemicalanalysis,halogenatedaromatichydrocarbonswithdioxin-likeactivitywereidentifiedinasedimentextractfromBitterfeld,Germany.
Thefractionationmethodallowedaseparationofdifferentnonplanarandcoplanarpolychlorinatedbiphenyls(PCBs),polychlorinatednaphthalenes(PCNs),dibenzo-p-dioxins(PCDDs),anddibenzofurans(PCDFs)withdifferentdegreesofchlorination.
Thedioxin-likeactivityattheinvestigatedsitecouldbequantitativelyassignedtoPCDD/Fs.
BothPCBsandPCNscouldbeexcludedasthecauseofthemeasuredeffectsonthebasisofthefractionationprocedureandbioanalyticalresults.
Thus,themethodallowedthechemicalanalysistofocusonPCDD/Fs,withsignificantreductionoftheanalyticalexpense.
TheEROD-inductionpotencyofsediment-extractfractionswasquantified,andtoxicantswereconfirmedbytheapplicationofinductionequivalentquantitiesonthebasisoffixed-effect-levelconcentrationsthatexhibit15%ofthemaximuminductionby2,3,7,8-tetrachlorodibenzo-p-dioxin.
Thisapproachwasdesignedtominimizemethodologicallimitationsduetosuperimposinginhibitoryeffects.
Keywords—Effect-directedfractionationEthoxyresorufin-O-deethylaseToxicantidentificationSedimentextract2002,SocietyofEnvironmentalToxicologyandChemistryaDepartmentofChemicalEcotoxicology,UFZCenterforEnvironmentalResearchLeipzig-Halle,Permoserstrae15,04318Leipzig,GermanybJuniorResearchGroupforMolecularAnimalCellToxicology,UFZCenterforEnvironmentalResearchLeipzig-Halle,Permoserstrae15,04318Leipzig,GermanycDepartmentofAnalyticalChemistry,UFZCenterforEnvironmentalResearchLeipzig-Halle,Permoserstrae15,04318Leipzig,GermanySeite1von1EFFECT-DIRECTEDFRACTIONATIONANDIDENTIFICATIONOFCYTOCHROMEP4501A-INDUCINGHALOGENATEDAROMATICHYDROCARBONSINACONTAMINATEDSEDIMENT10.
03.
03http://etc.
allenpress.
com/entconline/request=get-abstract&issn=0730-7268&volume=21&issue=12&page=2654RegisterorLogin:Password:AthensLoginJournalofChromatographyAVolume986,Issue1,31January2003,Pages55-66DOI:10.
1016/S0021-9673(02)01909-XPII:S0021-9673(02)01909-XCopyright2002ElsevierScienceB.
V.
Allrightsreserved.
SequentialfractionationprocedurefortheidentificationofpotentiallycytochromeP4501A-inducingcompoundsW.
Brack,,a,T.
Kinda,H.
Hollertb,S.
SchradercandM.
MdercaDepartmentofChemicalEcotoxicology,UFZCenterforEnvironmentalResearch,Permoserstrasse15,D-04318,Leipzig,GermanybDepartmentofZoologyI,UniversityofHeidelberg,ImNeuenheimerFeld230,D-69120,Heidelberg,GermanycDepartmentofAnalyticalChemistry,UFZCenterforEnvironmentalResearch,Permoserstrasse15,D-04318,Leipzig,GermanyReceived6June2002;revised15October2002;accepted19November2002.
;Availableonline19December2002.
AbstractAmultistepfractionationprocedurefortheseparationofnonpolararomaticcompoundswithrespecttocytochromeP4501Ainductionispresented.
Normal-phaseHPLConnitrophenylpropylsilicaandcyanopropylsilicawastestedforgroup-specificseparationasafirstfractionationstep.
Subsequentindividualcompound-specificPAHfractionationwasdonebymeansofreversed-phaseHPLC.
Electron-donor–acceptorHPLCandsize-exclusionchromatographywereappliedtoseparatePAHs,PCBs,PCNsandPCDD/Fsaccordingtotheirnumberofaromaticcarbonatoms,theirhydrophobicity,theirdegreeofchlorination,theirplanarityandtheirmolecularsize.
Themethodwasvalidatedforcomplexenvironmentalmixturesonthebasisoftwosedimentextracts.
AuthorKeywords:CytochromeP4501A-inducingcompoundsSubject-indexterms:Multistepfractionation;PreparativechromatographyJournalofChromatographyAVolume986,Issue1,31January2003,Pages55-66ThisDocumentAbstractFullText+LinksPDF(550K)ActionsE-mailArticleSendfeedbacktoScienceDirectSoftwareandcompilation2003ScienceDirect.
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lVersion=0&_userid=10&md5=c1f89377001581ee565aee6c538cf52cTobiasKindHerearesomeofmypostingsfromtheDejanewsarchive.
IknowIwillneverbeatUncleAl[2]-butIknowhehadaproblemwithcockroaches:-)SeptumlessinjectorsqChemicalNomenclatureSoftware(dilemma)qMacrouseforAgilentsChemstationqFastGCqSPMEandPhosphines(inblood)qEPISuitewith103.
000structuresandCASNosqLiteratureonpeakdetectionandpeakintegrationqReminder:EPISuitewith103.
000structuresandCASNosqConvertHPChemStation3DMSDdatatoASCII-1qConvertHPChemStation3DMSDdatatoASCII-2qHPChemstation-to-ASCII--YESqChemstation_custom_reportqWaterasasolventforGC-->Youcan-ifyouwant:-)qNeedinfofromCAS--->(YES)qChloramphenicolqchromsoftwareqUtilityofLC/MS/MSsystemqMassSpectrumPrediction(Simulation)software,algorithmqultrafiltration-membranqAgilentMsdChemstationMacrosqdatafileconversion[Finnigan-->HP=GCQ2HP]qBackup0nQTofqAntimonyremovalfrompowerplantwastestreamsqNewWebSite:SGS-PolymersqHeat_capacity_of_methylsiloxaneqNitro-PAH_determination_1qNitro-PAH_determination_2qPAHanalysiswithfixedfluoemissionqIdentifyingUnknownsUsingTSCA--->itsanugget!
qFindingunknownsubstancesqAuthenticTXIBqFinniganITDSsoftwareqsilanizingglassinjectorinlets(+++bargain)qAdvice_on_HPLC_softwareq.
[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]WendenSiesichmitKommentarenoderFragenbezüglichderSiteanWebmaster@company.
comCopyright,Firmenname,alleRechtevorbehalten.
GroupsErweiterteGroups-SucheGroupssearchresult7for"TobiasKind"SearchResult7Von:TobiasKind(tk2002deja@amdis.
net)Betrifft:Re:SeptumlessinjectorsNewsgroups:sci.
chem.
analyticalView:CompleteThread(2articles)|OriginalFormatDatum:2002-03-2114:30:09PST"smithski"wroteinmessagenews:.
.
.
>Hi,>DoesanyonehaveanyexperienceofseptumlessinjectorsforGCworkDear"smithski",theyworkfinebutyouneedaspecial(cylindrical)syringe.
*CheckouttheJADEinjectorformostoftheavailableGCshttp://www.
alltechweb.
com/literature/brochure/B463.
pdf*checkouttheneedlesystemhttp://www.
sisweb.
com/sptd/needles.
htm*checkouttheGERSTELseptumlessheadhttp://www.
gerstelus.
com/appnotes/new/Gerstel%202001/an-2001-07.
pdf*tryUS4954149andsearchfor4954149http://patft.
uspto.
gov/netahtml/srchnum.
htm*checkoutMerlinmicrosealsystemhttp://www.
alltechweb.
com/literature/catalog500/205.
pdfKeywords:septumlessGCinjectiondevice,JADEInlet,JADEValveInjector,MerlinMicroseal,septumlessinjector,GERSTELSeptumlessHead,SolidPhaseMicroextraction,SPME,jadevalves,SeptumlessInlets,Split/SplitlessinjectionWithkindregardsTobiasKindwww.
amdis.
net2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheViewwithframesSortiertnachAntwortSortiertnachDatumAlleBeitrgedesDiskussionsthemas"ChemicalNomenclatureSoftware(dilemma)"Message1inthreadVon:TobiasKind(tk@theo.
uoe.
ufz.
de)Betrifft:Re:ChemicalNomenclatureSoftware(dilemma)Newsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-06-0814:25:07PSTA.
N.
(Tony)Davieswrote:}DearColleagues}Iwouldbegratefulforanyfeedbackyouhaveonthechemical}nomenclatureprogramsnowavailableontheinternet.
DearDr.
Davies,ifallappletsareinstalled(chime,ISIS,others)-itshouldbenoproblem.
*A*)Themoleculehttp://dtpsearch.
ncifcrf.
gov/data/chemxdb/molfiles/667542.
molAutonom(http://chemweb.
com/autonom)cansolvesomelagerstructureslikethisone.
ThefreeversionofACD/IUPAC(http://www.
acdlabs.
com/ilab/)hassomelimitations(only50atoms)andwillnotsolvethisexampleinthefreeversion.
(BTW-theyhad/havereallystunningJAVAappletsatthebeginning/now.
)*B*)trimethylaluminium(CAS:75-24-1)Takenasanexamplefromhttp://www.
acdlabs.
com/products/name_lab/iupac/competit.
htmlAutonomcracksupwitherrorcode"ERR-210=Atom(s)outofrangeinorganiccomponent".
I-labcracksupwith{{{DB.
SERV_PACK.
s_info.
s_short_name}}}RequestErrorinternalerror.
ButitwasnotanI-Labinternalerror->Itwasanerrorofmine.
Al(5+)Iredrawit.
Againanerror--ok--IremembernoAlallowedinthefreeversion.
OK.
IgotoChemfinderhetellsme:Aluminumtrimethylmmhitsoundsbetter-Iremembereverythingshouldbeinalphabeticorder,oroxidationstateOk-IstarttoreadtheIUPACrecommendationshttp://www.
chem.
qmw.
ac.
uk/iupac/butIamconfusedandunderstandnothing.
Ikick-startChemIDPlus:andhetellsme:Aluminum,trimethyl-Iamtiredanddecidetoattandagaintoanundergraduatechemicalnamingclass.
Whatdidwelearnfromthislessona)Nothingisperfect.
b)NurderTodistumsonst-undderkostetdasLeben.
(Babelfish)WithkindregardsTobiasKindPS:http://www.
spectroscopyeurope.
com/td_col.
htmlIamstillconfused-leftorrightPPS:notreally:-)Message2inthreadVon:AntonyWilliams(tony@acdlabs.
com)Betrifft:Re:ChemicalNomenclatureSoftware(dilemma)Newsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-06-1011:15:05PSTTobiasKindmentionedtheIlab.
.
.
THeACDIlabisweb-basedasacommercialserviceaswellasafreeversion.
Itdoesnothavethe50atomlimit.
.
.
http://www.
acdlabs.
com/ilab/services.
htmlDr.
AntonyWilliams,B.
Sc.
Ph.
D,VicePresident:ScientificDevelopmentandMarketingAdvancedChemistryDevelopment,USOffice,TheSettlement,225JamestownRoad,Pittsboro,NC-27312Office919-928-9035Cellular919-201-1516Efax425-790-3749Emailantony.
williams@acdlabs.
comHeadoffice416-368-3435Support416-368-3435Supportsupport@acdlabs.
comTobiasKindwrote:A.
N.
(Tony)Davieswrote:}}DearColleagues}}Iwouldbegratefulforanyfeedbackyouhaveonthechemical}}nomenclatureprogramsnowavailableontheinternet.
}}DearDr.
Davies,}ifallappletsareinstalled(chime,ISIS,others)-itshould}benoproblem.
}}*A*)Themolecule}http://dtpsearch.
ncifcrf.
gov/data/chemxdb/molfiles/667542.
mol}}Autonom(http://chemweb.
com/autonom)cansolvesomelagerstructureslike}thisone.
}}ThefreeversionofACD/IUPAC(http://www.
acdlabs.
com/ilab/)}hassomelimitations(only50atoms)andwillnotsolvethisexample}inthefreeversion.
}}(BTW-theyhad/havereallystunningJAVAappletsatthebeginning/now.
)}}*B*)trimethylaluminium(CAS:75-24-1)}}Takenasanexamplefrom}http://www.
acdlabs.
com/products/name_lab/iupac/competit.
html}}Autonomcracksupwith}errorcode"ERR-210=Atom(s)outofrangeinorganiccomponent".
}}I-labcracksupwith}{{{DB.
SERV_PACK.
s_info.
s_short_name}}}RequestErrorinternalerror.
}}ButitwasnotanI-Labinternalerror->Itwasanerrorofmine.
Al(5+)}Iredrawit.
}Againanerror--ok--IremembernoAlallowedinthefreeversion.
}}OK.
}}IgotoChemfinder}hetellsme:Aluminumtrimethyl}}mmhitsoundsbetter-Iremembereverythingshouldbeinalphabetic}order,oroxidationstate}}Ok-IstarttoreadtheIUPACrecommendations}http://www.
chem.
qmw.
ac.
uk/iupac/}butIamconfusedandunderstandnothing.
}}Ikick-startChemIDPlus:}andhetellsme:Aluminum,trimethyl-}}Iamtiredanddecidetoattandagaintoanundergraduatechemicalnaming}class.
}}Whatdidwelearnfromthislesson}a)Nothingisperfect.
}b)NurderTodistumsonst-undderkostetdasLeben.
}(Babelfish)}}Withkindregards}TobiasKind}}PS:}http://www.
spectroscopyeurope.
com/td_col.
html}Iamstillconfused-leftorright}PPS:notreally:-)2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheViewwithframesSortiertnachAntwortSortiertnachDatumAlleBeitrgedesDiskussionsthemas"MacrouseforAgilentsChemstation"Message1inthreadVon:HarryLoris(hloris@MailAndNews.
com)Betrifft:MacrouseforAgilentsChemstationNewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-03-1317:26:06PSTHithere,cananybodytellmeifthenewversion(C)ofChemstationsuppliessomecommandstousetheprinterinlandscapemodeforgraphicsthankyouHaraldLorisESRPoriruaGetyourFREEweb-basede-mailandnewsgroupaccessat:http://MailAndNews.
comCreateanewmailbox,oraccessyourexistingIMAP4orPOP3mailboxfromanywherewithjustawebbrowser.
Message2inthreadVon:TobiasKind(kind@rziris.
rz.
uni-leipzig.
de)Betrifft:Re:MacrouseforAgilentsChemstationNewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-03-1410:22:15PSTGoodMorningMr.
Loris}cananybodytellmeifthenewversion(C)ofChemstationsuppliessome}commandstousetheprinterinlandscapemodeforgraphicsIknow,youaskedforthe(C)version.
BelievinginthecontinuationofHPssoftware,thiswouldbeainexcusableandunforgivableandunpardonablemistake,orletssayanfundamentalerrorifAGILENTinanmonitoredapproachofmegalomaniahaschangedsomevariables.
(Idon'tbelieve:-)Inthe(B)versionofHPChemstationsfabulousmacrolanguagethevariableis:ORIENTPR=1forportraitmodeprintingandORIENTPR=2forlandscapemode.
Thisvariableisdefinedincpres.
dllYoucanfind(orhavestillfound)someexamplemacrosinthefilemacros.
macormsda.
mac.
------IfIamwrong-youcanuse(foryourself)thegoodoldmethodofprintingthegraphicinapostscriptfile-usingthelandscapefunctionintheprintersettings(f.
e.
,Schlumbergerprinter,orLaserjet5MP/PS).
LateryoucanloaditviaPowerPointorCorelDraw.
Thisworkswithanysoftware(Iguess:-)-----IfIamdoublewrong-usethesoftwareFinePrint2000.
WithkindregardsTobiasKindPS:triplewrong.
.
.
QuadrupolwrongMessage3inthreadVon:PeterFrank(peter@acdlabs.
com)Betrifft:Re:MacrouseforAgilentsChemstationNewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-03-1912:42:03PSTAdvancedChemistryDevelopment'sMS/Managerprovidesflexiblereportingfunctionsthatyoumaybeinterestedin.
Reportscanbeprinteddirectlyinfromthemodule,orcopiedtoourChemSketchsoftware.
WhenusingChemSketch,allofyourreportelements(includingfragmentsassignments)becomedrawingobjects,chemicalstructures,ortables.
Providingmaximumflexibilityinformatingsincetheseobjectscanberesized,andpositionedasrequired.
SinceChemSketchisfree,thiswillallowdistrubutionofreportscanbedoneelectronically.
AswellChemSketchcansaveinavarietyofformats,andallobjectsareOLEcompliantandwillthereforeCutandPastetoanyWindowsApplication.
ACDMS/Managersupportsmarcoprocessing,andwillreadmostChemStationformats.
IwouldwelcometheopportunitytoshowyouthefeaturesMSManagerhastoofferyourlaboratory.
Inthemeantime,moreinformationaboutACD/MSmanagercanbefoundat:http://www.
acdlabs.
com/products/spec_lab/exp_spectra/ms/Regards,PeterFrankCustomerSupportSpecialistAdvancedChemistryDevelopment,Inc.
90AdelaideSt.
West,Suite702Toronto,ONCanadaM5H3V9Phone:416-368-3435x243Fax:416-368-5596URL:http://www.
acdlabs.
comTobiasKindwroteinmessagenews:98ocgb$i8s$1@news-int.
gatech.
edu.
.
.
}GoodMorningMr.
Loris}}}}cananybodytellmeifthenewversion(C)ofChemstationsuppliessome}}commandstousetheprinterinlandscapemodeforgraphics}}Iknow,youaskedforthe(C)version.
}}BelievinginthecontinuationofHPssoftware,thiswouldbe}ainexcusableandunforgivableandunpardonablemistake,or}letssayanfundamentalerrorifAGILENTinan}monitoredapproachofmegalomaniahaschangedsome}variables.
(Idon'tbelieve:-)}}Inthe(B)versionofHPChemstationsfabulousmacrolanguage}thevariableis:}}ORIENTPR=1forportraitmodeprintingand}ORIENTPR=2forlandscapemode.
}}Thisvariableisdefinedincpres.
dll}}Youcanfind(orhavestillfound)someexamplemacrosinthe}filemacros.
macormsda.
mac.
}}------}}IfIamwrong-youcanuse(foryourself)thegoodoldmethod}ofprintingthegraphicinapostscriptfile-usingthelandscape}functionintheprintersettings(f.
e.
,Schlumbergerprinter,or}Laserjet5MP/PS).
LateryoucanloaditviaPowerPointor}CorelDraw.
Thisworkswithanysoftware(Iguess:-)}}-----}}IfIamdoublewrong-usethesoftwareFinePrint2000.
}}Withkindregards}TobiasKind}}PS:triplewrong.
.
.
Quadrupolwrong}}}2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheViewwithframesSortiertnachAntwortSortiertnachDatumAlleBeitrgedesDiskussionsthemas"FastGC"Message1inthreadVon:c.
z42@gmx.
net(c.
z42@gmx.
net)Betrifft:FastGCNewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-09-1906:35:07PSTIhavetopresentsomeapplicationsofFast-GCtoourMShardwaredevelopers.
DoesanyonehavegoodreferneceswherePeakswithwidthsoflessthan1secondareshownMessage2inthreadVon:TobiasKind(kind@rziris.
rz.
uni-leipzig.
de)Betrifft:Re:FastGCNewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-09-2005:30:03PST"c.
z42@gmx.
net"wrote:}IhavetopresentsomeapplicationsofFast-GCtoourMShardware}developers.
DoesanyonehavegoodreferneceswherePeakswithwidthsof}lessthan1secondareshownDearCarsten,*tencompoundswithin500msEvaluationoftime-of-flightmassspectrometricdetectionforfastgaschromatography,JournalofChromatographyA,Volume878,Issue2,12May2000,Pages205-213M.
M.
vanDeursen,J.
Beens,H.
-G.
Janssen,P.
A.
LeclercqandC.
A.
Cramers*Fast,VeryFast,andUltra-FastGasChromatography-MassSpectrometryofThermallyLabileSteroids,Carbamates,andDrugsinSupersonicMolecularBeamsS.
DaganandA.
Amirav.
J.
Am.
Soc.
MassSpectrom.
7(1996),p.
737.
Prof.
Amiravalsohasapagewithafinebookshowingalotofgc-runswithtimesunder250msecs.
http://www.
tau.
ac.
il/chemistry/amirav/smbms.
shtml*High-speedgaschromatography:anoverviewofvariousconcepts,JournalofChromatographyA,Volume856,Issues1-2,24September1999,Pages315-329CarelA.
Cramers,Hans-GerdJanssen,MariekeM.
vanDeursenandPietA.
Leclercq*alsoJChromA:Vol842andVol856havesomearticlesandHigh-speedgaschromatography:anoverviewofvariousconcepts,Pages315-329CarelA.
Cramers,Hans-GerdJanssen,MariekeM.
vanDeursenandPietA.
LeclercqVolume856,Issues1-2,showsthisoftencopiedsample(separationofalkaneswithin600msfromvanEs,2xCramers,Rijks-HRC11(1988)verynice.
.
.
*FlashGCInstrumentationandapplicationsoffasthigh-resolutioncapillarygaschromatography,JournalofChromatographyA,Volume842,Issues1-2,21May1999,Pages309-319F.
David,D.
R.
Gere,F.
ScanlanandP.
SandraYouwillalsofindalotofotherexamples(peakwidthwroteinmessagenews:9ocnd4$1b4$1@news-int.
gatech.
edu.
.
.
}}}"c.
z42@gmx.
net"wrote:}}}IhavetopresentsomeapplicationsofFast-GCtoourMShardware}}developers.
DoesanyonehavegoodreferneceswherePeakswithwidthsof}}lessthan1secondareshown}}DearCarsten,}}*tencompoundswithin500ms}Evaluationoftime-of-flightmassspectrometricdetectionforfastgas}chromatography,}JournalofChromatographyA,Volume878,Issue2,12May2000,Pages}205-213}M.
M.
vanDeursen,J.
Beens,H.
-G.
Janssen,P.
A.
LeclercqandC.
A.
}Cramers}}*Fast,VeryFast,andUltra-FastGasChromatography-MassSpectrometryof}ThermallyLabileSteroids,}Carbamates,andDrugsinSupersonicMolecularBeams}S.
DaganandA.
Amirav.
J.
Am.
Soc.
MassSpectrom.
7(1996),p.
737.
}}Prof.
Amiravalsohasapagewithafinebookshowingalotofgc-runswith}times}under250msecs.
http://www.
tau.
ac.
il/chemistry/amirav/smbms.
shtml}}*High-speedgaschromatography:anoverviewofvariousconcepts,}JournalofChromatographyA,Volume856,Issues1-2,24September1999,}Pages315-329CarelA.
Cramers,Hans-GerdJanssen,MariekeM.
vanDeursen}andPietA.
Leclercq}LesenSiedenRestderNachricht.
.
.
(38zustzlicheZeilen)2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheViewwithframesSortiertnachAntwortSortiertnachDatumAlleBeitrgedesDiskussionsthemas"SPMEandPhosphines(inblood)"Message1inthreadVon:HarryLoris(hloris@MailAndNews.
com)Betrifft:SPMEandPhosphines(inblood)Newsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-04-3006:40:02PSTLookingforthisakwardcombination.
HasnaybodydoneorheardsomethingaboutitbeforeThankyouinadvanceHarryGetyourFREEweb-basede-mailandnewsgroupaccessat:http://MailAndNews.
comCreateanewmailbox,oraccessyourexistingIMAP4orPOP3mailboxfromanywherewithjustawebbrowser.
Message2inthreadVon:TobiasKind(kind@rziris.
rz.
uni-leipzig.
de)Betrifft:Re:SPMEandPhosphines(inblood)Newsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-04-3009:30:08PSTDearHarry,HarryLoriswrote:SPMEandPhosphines(inblood)}Lookingforthisakwardcombination.
Hasnaybodydoneorheardsomething}about}itbeforeThankyouinadvanceIdon'twantto"pester"you,but*Whichphosphine_s_Therearethousands(possible)thereisadifferenceifyouwanttomeasuretrimethyl-ortriphenyl-phosphinesorGeH5Por(1,1-dimethylethyl)[5-methyl-2-(1-methylethyl)cyclohexyl](phenylmethyl)-phosphine.
.
.
(Kow,Bp,volatility)*WhichanalysismethodGC,HPLC,CE.
.
maybenotsoimportant.
*SPMEwanttodoHEADSPACEorDIRECT.
.
.
maybenotsoimportant.
Maybethereisnodirectmethodfromacolorprospect,butyoucantakeforvolatiles(trimethyl)(badpeaks):ThemeasurementofvolatileconstituentsinForay48B,aninsecticidepreparedfromBacillusthuringiensisvar.
kurstaki,C.
vanNettenetal.
TheScienceoftheTotalEnvironment2632000155-160orfortriphenylphoshine(Henryconstant=2.
26E-008atm-m3/mole,logP=5.
69)youhavetoputthefiberintothesolution(alotofproblemswilloccour)oryouaredoingfirstaliquid-liquidextractionoranyothersamplepreparation.
.
.
or:Ithink-firstchoosethemolecule,secondcantakeanyotherSPME-BLOODmethodforamoleculewithsimiliarproperties.
Ormaybeyoucantellustheproblemswhichoccouredduringanalysis.
.
.
WithkindregardsTobiasKind2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheGroupssearchresult4for"TobiasKind"SearchResult4Von:TobiasKind(kind@rziris.
rz.
uni-leipzig.
de)Betrifft:EPISuitewith103.
000structuresandCASNosNewsgroups:sci.
chem.
analyticalView:(Thisistheonlyarticleinthisthread)|OriginalFormatDatum:2001-09-1014:34:56PSTHi,Irecommendtousethefreelyavailable(copyrighted)EPAEPIsuite:Itcontainssome103.
000structures+CASnumbers(SMILECASdatabase)and(PHYSPROPdatabase)witharound25,000compoundswithexperimentaldata(logP,bp,henry.
.
)andyoucanalsocalculatealotofphysico-chemicalproperties.
Insteadofrepeatingalltheimportantthingsfromhttp://www.
epa.
gov/opptintr/exposure/docs/episuite.
htmIwillpickoutsomethings:AOPWIN-estimatesatmosphericoxidationratesBCFWIN-estimatesbioconcentrationfactor(BCF)BIOWIN-estimatesbiodegradationprobabilityECOSAR-estimatesaquatictoxicity(LD50,LC50)HENRYWIN-estimatesHenry'slawconstantHYDROWIN-estimatesaqueoushydrolysisrates(acid-,base-catalyzed)KOWWIN-estimatesoctanol-waterpartitioncoefficientMPBPWIN-estimatesmeltingpoint,boilingpoint,andvaporpressurePCKOCWIN-estimatessoilsorptioncoefficient(Koc)WSKOWWIN-estimateswatersolubilityDERMWIN-DermalPermeabilityProgramSTPWIN-(SewageTreatmentPlantFugacityModel)WVOLWIN-(VolatilizationRatefromWater)LEVEL3NT-(LevelIIIFugacityModel)*EPIWINallowsbatchfileinputforalargenumberofcompounds*MPBWINhasanexperimentaldatabaseof11347compounds(8948meltingpoints,6381boilingpoints,and2857vaporpressures)-thismaybeusefulforretentiontimefitting(assumingsameclassofcompounds).
*KowWIN-containsadatabaseof13200experimentallogPvalues.
andalsoaalgorithmforcalculatingunknownsviasmilesstructureinput.
(Pleasetakecare:blindusageofcalculatedlogPvaluesislikewalkinginaminefield:-)furtherreading:http://www.
lnh.
unil.
ch/Appl/cchem2.
htmlandhttp://esc.
syrres.
com/interkow/kowdemo.
htm*Ialsorecommendtoread:IdentifyingUnknownswith"Spectraless"DatabasesfromJamesLittlehttp://users.
chartertn.
net/slittle/files\TSCA_Poster%20Session.
pdffromhttp://users.
chartertn.
net/slittle/tsca.
htmlbecauseitgivessomeimportanthintshowmassspectraandmolmassesanddatabasescanbelinkedtogether.
*SomerareEPIWINexamplesfortestingConsul:(CAS86479-06-3)Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c2Transfluthrin:(CAS118712-89-3)Fc1c(F)cc(F)c(F)c1COC(=O)C2C(C)(C)C2C=C(Cl)ClWithkindregardsTobiasKindPS:ThankstoU.
S.
EPAOfficeofPollutionPreventionToxicsandSyracuseResearchCorporation(SRC)and.
.
.
PPS:TrytheincredibleCACTVSsystemathttp://www2.
ccc.
uni-erlangen.
de/ncidb2Ithasenhancedfeaturesnow-thisistrulyastate-of-the-art"opendatabaseconcept"ithasdozenof(multiple)inputandoutputoptions.
Trymolsurfandorbvis!
PPPS:Mostmoleculareditorsandsomejavaappletsimportandexportsmiles.
IfyouhaveaCASnumberyoucannowuseSMILECASorCHEMIDplus-laterMerlinorISIS/Baseorwhatyouwantforastructuralsimilarity/substructuresearch.
AfterdataretrievalyoucansearchwiththeobtainedstructuresforsimiliarmassspectraorsubstructuresusingNISTMSsearchV2.
0http://www.
nist.
gov/srd/nist1a.
htmPPPPS:ifyouwantmoreinformationaboutPPPSyoushouldchangetonews:sci.
techniques.
mass-spec(withoutanyadditionalcost:-)2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheGroupssearchresult17for"tobiasKind"SearchResult17Von:TobiasKind(kind@rziris.
rz.
uni-leipzig.
de)Betrifft:Re:LiteratureonpeakdetectionandpeakintegrationNewsgroups:sci.
techniques.
mass-specView:CompleteThread(2articles)|OriginalFormatDatum:2001-02-0105:35:09PSTDearMr.
Tang,asgoodintroductionsyoucanreadwilfred_tang@yahoo.
comwrote:}Iaminterestedinpeakdetectionandpeakintegration.
Givenaasgoodintroductionsyoucanread"AnIntegratedMethodforSpectrumExtractionandCompoundIdentificationfromGC/MSData"byStevenE.
SteinfromNIST"AMDISMethodPaper"http://chemdata.
nist.
gov/mass-spc/amdis/andalso"Peakdistortion,datasamplingerrorsandtheintegratorinthemeasurementofverynarrowchromatographicpeaks"byNormanDyson.
JournalofChromatographyA,Volume842,Issues1-2,21May1999,Pages321-340(Fromeverychemistrylibraryandfromhttp://ww.
sciencedirect.
com)WithkindregardsTobiasKind2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheGroupssearchresult5for"tobiasKind"SearchResult5Von:TobiasKind(kind@rziris.
rz.
uni-leipzig.
de)Betrifft:Reminder:EPISuitewith103.
000structuresandCASNosNewsgroups:sci.
techniques.
mass-specView:(Thisistheonlyarticleinthisthread)|OriginalFormatDatum:2001-09-1013:50:03PSTDearColleagues,an"integratedapproach"forGC-MSandLC-MSanalysis(smallmolecules)mayimproveourlabwork-thereforeIrecommendtousethefreelyavailable(copyrighted)EPAEPIsuite:Itcontainssome103.
000structures+CASnumbers(SMILECASdatabase)and(PHYSPROPdatabase)witharound25,000compoundswithsomeexperimentaldata(logP,bp,henry.
.
)andyoucanalsocalculatealotofphysico-chemicalproperties.
Insteadofrepeatingalltheimportantthingsfromhttp://www.
epa.
gov/opptintr/exposure/docs/episuite.
htmIwillpickoutsomethings:AOPWIN-estimatesatmosphericoxidationratesBCFWIN-estimatesbioconcentrationfactor(BCF)BIOWIN-estimatesbiodegradationprobabilityECOSAR-estimatesaquatictoxicity(LD50,LC50)HENRYWIN-estimatesHenry'slawconstantHYDROWIN-estimatesaqueoushydrolysisrates(acid-,base-catalyzed)KOWWIN-estimatesoctanol-waterpartitioncoefficientMPBPWIN-estimatesmeltingpoint,boilingpoint,andvaporpressurePCKOCWIN-estimatessoilsorptioncoefficient(Koc)WSKOWWIN-estimateswatersolubilityDERMWIN-DermalPermeabilityProgramSTPWIN-(SewageTreatmentPlantFugacityModel)WVOLWIN-(VolatilizationRatefromWater)LEVEL3NT-(LevelIIIFugacityModel)*EPIWINallowsbatchfileinputforalargenumberofcompounds*MPBWINhasanexperimentaldatabaseof11347compounds(8948meltingpoints,6381boilingpoints,and2857vaporpressures)-thismaybeusefulforretentiontimefitting(assumingsameclassofcompounds).
*KowWIN-containsadatabaseof13200experimentallogPvalues.
andalsoaalgorithmforcalculatingunknownsviasmilesstructureinput.
(Pleasetakecare:blindusageofcalculatedlogPvaluesislikewalkinginaminefield:-)furtherreading:http://www.
lnh.
unil.
ch/Appl/cchem2.
htmlandhttp://esc.
syrres.
com/interkow/kowdemo.
htm*Ialsorecommendtoread:IdentifyingUnknownswith"Spectraless"DatabasesfromJamesLittlehttp://users.
chartertn.
net/slittle/files\TSCA_Poster%20Session.
pdffromhttp://users.
chartertn.
net/slittle/tsca.
htmlbecauseitgivessomeimportanthintshowmassspectra,molmasses,formulasanddatabasescanbelinkedtogether.
*SomerareEPIWINexamplesfortestingConsul:(CAS86479-06-3)Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c2Transfluthrin:(CAS118712-89-3)Fc1c(F)cc(F)c(F)c1COC(=O)C2C(C)(C)C2C=C(Cl)ClViridicatin(CAS129-24-8)rememberc(ccc1C(c(ccc2)c(c2)N3)=C(O)C3=O)cc1WithkindregardsTobiasKindP.
S.
:ThankstoU.
S.
EPAOfficeofPollutionPreventionToxicsandSyracuseResearchCorporation(SRC)and.
.
.
P.
P.
S.
:TrytheincredibleCACTVSsystemathttp://www2.
ccc.
uni-erlangen.
de/ncidb2Ithasenhancedfeaturesnow-thisistrulyastate-of-the-art"opendatabaseconcept"ithasdozenof(multiple)inputandoutputoptions.
Trymolsurfandorbvis!
P.
P.
P.
S.
:Mostmoleculareditorsandsomejavaappletsimportandexportsmiles.
IfyouhaveaCASnumberyoucannowuseSMILECASorCHEMIDplus-laterMerlinorISIS/Baseorwhatyouwantforastructuralsimilarity/substructuresearch.
AfterdataretrievalyoucansearchwiththeobtainedstructuresforsimiliarmassspectraorsubstructuresusingNISTMSsearchV2.
0http://www.
nist.
gov/srd/nist1a.
htm2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheViewwithframesSortiertnachAntwortSortiertnachDatumBeitrge1-10desDiskussionsthemas"ConvertHPChemStation3DMSDdatatoASCII"Nchste4Springenzu[EndedesDiskussionsthemas]Message1inthreadVon:PhamTuanHai(PhamTuanHai@rocketmail.
com)Betrifft:ConvertHPChemStation3DMSDdatatoASCIINewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-08-1405:25:38PSTDearall,Iamnewtothelistanddonotknowiftheproblemhasbeenvoicedanansweredbefore.
Ifyes,plspointmetotherightdirection.
IamlookingforawaytoconverttheentireHPChemstationMSDdatafileintoASCIIformat.
Itcanbeamacrooranindependentprogram.
IhavefoundintheChemStationitselfonlyafeaturetoconverteitherselectedchromatogramorspectrumtoanASCIIfile.
DoesanyonehaveexperiencewiththesameproblemThanksalotforyourhelp,Dr.
PhamTuanHaiUnileverResearchVlaardingenCentralAnalyticalSciences/A4471Postbox1143130ACVlaardingenTheNetherlandsTel:0031-10-4605546Fax:0031-10-4605671DoYouYahoo!
Makeinternationalcallsforaslowas$.
04/minutewithYahoo!
Messengerhttp://phonecard.
yahoo.
com/Message2inthreadVon:PhamTuanHai(PhamTuanHai@rocketmail.
com)Betrifft:Re:ConvertHPChemStation3DMSDdatatoASCIINewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-08-1410:07:17PSTOh,Ihavebutdidnotfindtherightanswer.
Maybesomebodyelsehasdoneit.
Thanksanyway.
Hai---stmswrote:}Trythearchivedquestions/answersatthesci.
techniques.
mass-specwebsite}atunderarchives-by-topicinthe}computersection.
}Thanks,}SarahShealy}backupmoderatorforsci.
techniques.
mass-spec}}At05:02AM8/14/01-0700,youwrote:}}Dearall,}}}}Iamnewtothelistanddonotknowiftheproblemhasbeenvoicedan}}answered}}before.
Ifyes,plspointmetotherightdirection.
}}}}IamlookingforawaytoconverttheentireHPChemstationMSDdatafileinto}}ASCIIformat.
Itcanbeamacrooranindependentprogram.
Ihavefoundinthe}}ChemStationitselfonlyafeaturetoconverteitherselectedchromatogramor}}spectrumtoanASCIIfile.
Doesanyonehaveexperiencewiththesameproblem}}}}Thanksalotforyourhelp,}}Dr.
PhamTuanHai}}UnileverResearchVlaardingen}}CentralAnalyticalSciences/A4471}}Postbox114}}3130ACVlaardingen}}TheNetherlands}}Tel:0031-10-4605546}}Fax:0031-10-4605671}}}}DoYouYahoo!
}}Makeinternationalcallsforaslowas$.
04/minutewithYahoo!
Messenger}}http://phonecard.
yahoo.
com/}DoYouYahoo!
Makeinternationalcallsforaslowas$.
04/minutewithYahoo!
Messengerhttp://phonecard.
yahoo.
com/Message3inthreadVon:DavidSparkman(ods@compuserve.
com)Betrifft:Re:ConvertHPChemStation3DMSDdatatoASCIINewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-08-1706:20:08PSTThereisaprogramfromChemSWthatwilldothis.
http://www.
chemsw.
com.
TheprogramiscalledGCGCMSFileTranslator.
Therearetwoversions.
Youprobablycangetbywiththecheaperone.
ThereisalsoaprogramavailablefromPalisadesoftware,http://www.
palisade.
com,foralotmoremoney.
ThisiscalledMassTransit.
ThesubjectlineofyourmessagemakesmethinkthatyoubelievethatbothMSandchromatographicdataarestoredinaGC/MSorLC/MSdatafile.
Thisisincorrect.
Thedatastoredaremassspectraldataofm/zvalueandintensitypairsforeachspectrumacquired.
Chromatogramsarereconstructedfromthesemassspectraldataeitherbysummingalltheintensitieswithineachmassspectrumandplottingthissummedintensityasafunctionofthespectrumnumber,whichisalsoafunctionoftime(thereconstructedtotalioncurrentchromatogram--RTICC)orbyplottingtheintensitiesofonearemoreionswithineachmassspectrumasafunctionoftime(themasschromatogram--orRIContheChemStation).
Regards;David--O.
DavidSparkmanConsultant-At-Largeods@compuserve.
com"PhamTuanHai"wroteinmessagenews:9lbljl$tp$1@news-int.
gatech.
edu.
.
.
}Oh,Ihavebutdidnotfindtherightanswer.
Maybesomebodyelsehasdoneit.
}Thanksanyway.
}Hai}}---stmswrote:}}Trythearchivedquestions/answersatthesci.
techniques.
mass-specwebsite}}atunderarchives-by-topicinthe}}computersection.
}}Thanks,}}SarahShealy}}backupmoderatorforsci.
techniques.
mass-spec}}}}At05:02AM8/14/01-0700,youwrote:}}}Dearall,}}}}}}Iamnewtothelistanddonotknowiftheproblemhasbeenvoicedan}}}answered}}}before.
Ifyes,plspointmetotherightdirection.
}}}LesenSiedenRestderNachricht.
.
.
(38zustzlicheZeilen)Message4inthreadVon:JoergHau(joerg.
hau@swissonline.
ch)Betrifft:Re:ConvertHPChemStation3DMSDdatatoASCIINewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-08-1714:25:04PSTOnTue,14Aug200105:02:03-0700(PDT),PhamTuanHaiwrote:}IamlookingforawaytoconverttheentireHPChemstationMSDdatafileinto}ASCIIformat.
Itcanbeamacrooranindependentprogram.
Idon'tknowwhatyouwanttodowiththeseASCIIdata,andIdon'tknowinwhichformyouneedthem,soIhavetoguess.
.
.
butthreepossibilitiescometomind:(1)ExportdatasetasnetCDFfile,thenuse'MSGraph'(availableathttp://www.
mysunrise.
ch/users/joerg.
hau/sci/msgraph/).
Thisprogramcanexportmassspectra,chromatogramsoracompleterun(!
)asASCIIdata.
However,it'slimitedtointegermassprocessing.
(2)ExportdatasetasnetCDFfile(asabove),thenuseahome-madeprogramtoaccessthenetCDFdatadirectly.
'cdf2msg'isavailableatthesameURLasabove(withsourcecode)andwillrequireonlyafewmodificationstodowhatyouneed.
(3).
.
.
andofcourseyoucould[havesomeone]writeamacrothatwritesthemoutspectrum-by-spectrum,butthat'sprogramming-at-largeagain.
HTH,--Joergjoerg.
hau(at)swissonline.
ch*Lausanne,Switzerlandhttp://www.
diax.
ch/users/joerg.
hau/"Allstandarddisclaimersapply".
Message5inthreadVon:TobiasKind(kind@rziris.
rz.
uni-leipzig.
de)Betrifft:Re:ConvertHPChemStation3DMSDdatatoASCIINewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-08-1809:40:03PSTPhamTuanHaiwrote:}IamlookingforawaytoconverttheentireHPChemstationMSDdatafileinto}ASCIIformat.
Itcanbeamacro.
.
.
Nazdar,!
HP2ASCII.
MACstartsherenameHP2ASCII!
***!
***thismacrofullyconvertsaHPChemstationfiletoASCIIorJCAMP-DX!
***(c)TK4ICBINB!
***ifanerroroccoursduringmacroexecution:falselinebreakinmacro!
***!
***(1)loadaGC-MSfileinHPChemstation!
***(2)ChooseOptionsDialogBox-->Commandline!
***(3)enter"macro"atcommandlineandloadHP2ASCII!
***(4)enterHP2ASCIIatthecommandlinetostart!
***(5)ChooseanoptionTIC+MS,TIC,JCAMP-DX!
***(6)ReadinwithXCLwith";"separator!
***(fromtheactualHPdatapath)!
***!
***possiblefilesare:xMSspec.
txt,xspecrow.
txt,!
***xTIConly.
txt,JCMPGCMS.
jdx!
***BEWARE:XCLcanreadonlya256x65536matrix!
!
!
Yes3x!
LOCALlabel,button,choiceSDimlabel,4SDimbutton,3label[1]="TIC+spectraniceoutput"label[2]="TIC+spectraínoneline"label[3]="OnlyTIC"label[4]="JCAMP4Lib2NIST"button[1]=""button[2]="OK"button[3]=""choice=1INPUT63,4,"HP2ASCII",label,button,choicemychoice=choicePOINTSR0!
GetscanrangeinNPOINTSlowscan=1highscan=NPOINTSif(mychoice=1)thenNiceOutputendifif(mychoice=2)thenLineOutputendifif(mychoice=3)thenTICOutputendIFif(mychoice=4)thenJCAMP4Lib2NISTendIFCLOSE#1Alert"Beware:EXCELisonly8-bit!
",2returnnameNiceOutputfileName$=_DATAPATH$+_DATAFILE$+"\xMSspec.
txt"OPENfileName$FOROUTPUTAS#1!
changeforheaderlineoutputPRINTUSING#1,Scan","Time","TIC","MSPeaks","Mass","Abund"i=1whileieverbuiltahashtableinChemstationfileName$=_DATAPATH$+_DATAFILE$+"\JCMPGCMS.
jdx"OPENfileName$FOROUTPUTAS#1i=1whileiwroteinmessagenews:9lj5ls$auj$1@news-int.
gatech.
edu.
.
.
snip}isincorrect.
Thedatastoredaremassspectraldataofm/zvalueand}intensitypairsforeachspectrumacquired.
Chromatogramsarereconstructed}fromthesemassspectraldataeitherbysummingalltheintensitieswithin}eachmassspectrumandplottingthissummedintensityasafunctionofthe}spectrumnumber,whichisalsoafunctionoftime(thereconstructedtotal}ioncurrentchromatogram--RTICC)orbyplottingtheintensitiesofoneareMessage7inthreadVon:Phil(gothics@free.
fr)Betrifft:Re:ConvertHPChemStation3DMSDdatatoASCIINewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-08-1811:10:04PSTTobias,Goodstuff,howeverPhamrequiresamacrofortheLC/MSCHEMSTATIONanditain'tthesamemacrolanguageoratleastalotdifferent!
!
Phil"TobiasKind"aécritdanslemessagenews:9lm5im$7h1$1@news-int.
gatech.
edu.
.
.
}}}PhamTuanHaiwrote:}}}IamlookingforawaytoconverttheentireHPChemstationMSDdatafileinto}}ASCIIformat.
Itcanbeamacro.
.
.
}}}}Nazdar,}}!
HP2ASCII.
MACstartshere}}nameHP2ASCII}!
***}!
***thismacrofullyconvertsaHPChemstationfiletoASCIIorJCAMP-DX}!
***(c)TK4ICBINB}!
***ifanerroroccoursduringmacroexecution:falselinebreakinmacro}!
***}!
***(1)loadaGC-MSfileinHPChemstation}!
***(2)ChooseOptionsDialogBox-->Commandline}!
***(3)enter"macro"atcommandlineandloadHP2ASCII}!
***(4)enterHP2ASCIIatthecommandlinetostart}!
***(5)ChooseanoptionTIC+MS,TIC,JCAMP-DX}!
***(6)ReadinwithXCLwith";"separator}!
***(fromtheactualHPdatapath)}!
***}!
***possiblefilesare:xMSspec.
txt,xspecrow.
txt,}!
***xTIConly.
txt,JCMPGCMS.
jdx}!
***BEWARE:XCLcanreadonlya256x65536matrix!
!
!
Yes3x!
}}}}LOCALlabel,button,choice}SDimlabel,4}SDimbutton,3}label[1]="TIC+spectraniceoutput"LesenSiedenRestderNachricht.
.
.
(183zustzlicheZeilen)Message8inthreadVon:VolkerHaeupl(vh@quasium.
de)Betrifft:Re:ConvertHPChemStation3DMSDdatatoASCIINewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-08-1918:45:03PSTEhmmm.
.
.
tobeevenmorepedantic;-)theChemStationdatafilealsohassocalled"directoryrecords"behindallthespectralrecordswhichconsistof1-apointertothespectralrecord,2-retentiontime,and3-totalionabundanceatthisretentiontime.
Neglectingthepointer,thisbasicallyistheTotalIonChromatogram!
ThisandmoredetailsweredocumentedintheHP-UXChemStationmanual,forinstance.
VolkerHaeupl-vh@quasium.
com"DaveWhite"wroteinmessage}news:9lm5k0$7h4$1@news-int.
gatech.
edu.
.
.
}Justtobepedantic:-)ChemStationfilesactuallystoretheRTICC}informationinthedatafile.
Eachscanhasaheaderrecordwhichspecifies}thenumberofpeaksinthescan,thebasepeak,retentiontime,etc,and}alsotheTICforthatscan.
}}--}DaveWhite}SpectraChromSoftware}www.
spectrachrom.
com}dave(underscore)white@spectrachrom.
comreplacethe(underscore)with_to}e-maildirectlyMessage9inthreadVon:PhamTuanHai(PhamTuanHai@rocketmail.
com)Betrifft:Re:ConvertHPChemStation3DMSDdatatoASCIINewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-08-2004:35:06PSTHiTobias,Phil,Joergetall.
Yes,sorrythatIdidnotmakeitclearinthefirstmessage(callforhelp).
IwastalkingabouttheLC/MSdataanditseemsthatthemacroyou'vesentmeisnotcompatible.
ItriedtoloaditintotheChemStationandgotthesyntaxerrormessage.
TheHPChemStationdoesnothavetoabilitytoexportdatasetintonetCDFfile,sotheoptiontouseMSgraphisalsonotOK.
IshouldexplainabitmoreaboutthepurposeofhavingdataintheASCIIformat.
Wewanttoplayaroundwithretentiontimeshiftingproblem,thendothePCAanalysisforasetofdata.
Thiswillbedonebyandatascienceguyinourgroup.
Iamresponsibleforprovidingthedata,buthewillneedtheminASCIIformattoplayaround.
DatatakenontheMassLynxsystemhasnosuchproblemduetothebuiltinoptionforconversion.
HPdoesnotprovideanexplicitefunction.
ThatwhyIamaskingforhelp.
HaiDoYouYahoo!
Makeinternationalcallsforaslowas$.
04/minutewithYahoo!
Messengerhttp://phonecard.
yahoo.
com/Message10inthreadVon:TobiasKind(kind@rziris.
rz.
uni-leipzig.
de)Betrifft:Re:ConvertHPChemStation3DMSDdatatoASCIINewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-08-2006:28:29PSTPhilwrote:}Tobias,}}Goodstuff,howeverPhamrequiresamacrofortheLC/MSCHEMSTATIONandit}ain'tthesame}macrolanguageoratleastalotdifferent!
!
DearPhil,yes!
ButmydatasystemalsohasaRP18columnintheAgilentpicturebook.
:-)or:-([MaybePhamTuanHaicananswerifhehasHPG1047ALC/MSSoftwareorG2710AAsystemhealreadyanswered]AndIknowLinDeNoyerclaimstoknowhowtoreadHPLC/MSChemStationdata.
AndmaybehecansendtheheaderformatandIwillwriteaconverterforapieceofICBINB.
.
.
PS:Mmmhh.
.
.
PhilippeIfoundyouin167outofmy1400macros-soIguessyoualsoknowtheHP3DLC/MSChemstationformat:-)Nchste4Springenzu[EndedesDiskussionsthemas]2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheViewwithframesSortiertnachAntwortSortiertnachDatumBeitrge11-14desDiskussionsthemas"ConvertHPChemStation3DMSDdatatoASCII"Vorherige10Springenzu[AnfangdesDiskussionsthemas]Message11inthreadVon:obladaoblado(obladi63@yahoo.
com)Betrifft:Re:ConvertHPChemStation3DMSDdatatoASCIINewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-08-2013:50:04PST[Moderator'snote:TheExcelfilementionedbelowhasbeensavedtotheSTMSFTPsiteatftp.
gatech.
edu/pub/mass-spec/trans8.
xls.
ItisavailableusingaWebbrowserorbyanonymousFTP.
DB]DearPham,FormyChemstationG1047ALC/MS,thereisa"tabulate"menubarcommandthatallowstheclipboardtobewrittenwitha4-columnoutputofthespectruminASCII.
ThisisawkwardtoreformatwhentheclipboardispastedtoExcel,soIwroteavisualbasicexcelmacrotodothereformat.
Touseit(trans8.
xls),justclearthesampledatafromthespreadsheets,andpasteinyourowntabulateoutput.
Thenselectrunmacrofromthemenubar.
Thetextfilewillbewrittenouttothedirectoryspecifiedinthemacro.
Hopethishelps,LarryLarryGrossobladi63@yahoo.
comHHMI-UniversityofCalifornia,SanDiego}Dearall,}Iamnewtothelistanddonotknowiftheproblem}hasbeenvoicedanansweredbefore.
Ifyes,plspoint}metotherightdirection.
}IamlookingforawaytoconverttheentireHP}ChemstationMSDdatafileinto}ASCIIformat.
Itcanbeamacrooranindependent}program.
Ihavefoundinthe}ChemStationitselfonlyafeaturetoconverteither}selectedchromatogramor}spectrumtoanASCIIfile.
Doesanyonehave}experiencewiththesameproblem}Thanksalotforyourhelp,}Dr.
PhamTuanHaiDoYouYahoo!
Makeinternationalcallsforaslowas$.
04/minutewithYahoo!
Messengerhttp://phonecard.
yahoo.
com/Message12inthreadVon:PhamTuanHai(PhamTuanHai@rocketmail.
com)Betrifft:Re:ConvertHPChemStation3DMSDdatatoASCIINewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-08-2411:05:05PSTHiTobias,}AndIknowLinDeNoyerclaimstoknowhowtoreadHPLC/MSChemStationdata.
IshealsoonthelistordoyouknowhowIcanreachhim}AndmaybehecansendtheheaderformatandIwillwriteaconverterfora}pieceofICBINB.
.
.
HowcanIgettheheaderformatoutoftheHPLC/MSdatafileIdon'texactlyunderstandwhatyoumean.
HiLarry,}DearPham,}FormyChemstationG1047ALC/MS,thereisa"tabulate"}menubarcommandthatallowstheclipboardtobe}writtenwitha4-columnoutputofthespectrumin}ASCII.
Thisisawkwardtoreformatwhenthe}clipboardispastedtoExcel,soIwroteavisual}basicexcelmacrotodothereformat.
Touseit}(trans8.
xls),justclearthesampledatafromthe}spreadsheets,andpasteinyourowntabulateoutput.
}Thenselectrunmacrofromthemenubar.
Thetextfile}willbewrittenouttothedirectoryspecifiedinthe}macro.
Hopethishelps,}LarryNo,itisnottheaveragespectraoveratimerangethatIwanttoget.
IwouldliketohavetheeveryscanfromtheMSfile.
Iknowthetabulatecommandandcan"export"scanbyscanbutitwilltakeyearsbeforeIcanconvertonecompleteMSdatafileintotheASCII:-)Thanksanyway.
CheersHaiDoYouYahoo!
Makeinternationalcallsforaslowas$.
04/minutewithYahoo!
Messengerhttp://phonecard.
yahoo.
com/Message13inthreadVon:LinDeNoyer(lkd1@cornell.
edu)Betrifft:Re:ConvertHPChemStation3DMSDdatatoASCIINewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-08-2413:58:11PSTJustfoundthis.
.
.
}}AndIknowLinDeNoyerclaimstoknowhowtoreadHPLC/MSChemStationdata.
Icheckedmyharddrive.
IhaveafortransourcefilewithalittleprogramthatreadsChemStationfiles.
ProgramwasdevelopedinOct97,sothatistheversionitreads.
AsfarasIknow,itworksforcurrentChemstationLCMSfilesalso.
Sendmeanemail.
I'llshipyouthesourcefile.
Ifyouwanttoknowwhetherthissourcefilewillreadyourparticulardatafile,sendmethefile,IwillputitintoourMOPprogram,andseeifthedataappearsonthescreen.
LinMessage14inthreadVon:LinDeNoyer(lkd1@cornell.
edu)Betrifft:Re:ConvertHPChemStation3DMSDdatatoASCIINewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-08-2413:58:11PSTJustfoundthis.
.
.
}}AndIknowLinDeNoyerclaimstoknowhowtoreadHPLC/MSChemStationdata.
Icheckedmyharddrive.
IhaveafortransourcefilewithalittleprogramthatreadsChemStationfiles.
ProgramwasdevelopedinOct97,sothatistheversionitreads.
AsfarasIknow,itworksforcurrentChemstationLCMSfilesalso.
Sendmeanemail.
I'llshipyouthesourcefile.
Ifyouwanttoknowwhetherthissourcefilewillreadyourparticulardatafile,sendmethefile,IwillputitintoourMOPprogram,andseeifthedataappearsonthescreen.
LinVorherige10Springenzu[AnfangdesDiskussionsthemas]2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheGroupssearchresult8for"TobiasKind"SearchResult8Von:TobiasKind(tk2002deja@amdis.
net)Betrifft:Re:HPChemstation->ASCII-->YESNewsgroups:sci.
chem.
analyticalView:(Thisistheonlyarticleinthisthread)|OriginalFormatDatum:2002-03-2112:51:56PSTFranzBorrmannwrote>DearColleagues,>>we'relookingforapossibilitytogetASCII-files(TICor>SIM-chromatogramdata)outofaHP-Chemstation(ver.
G1034C).
.
snip>ThanksalotDearFranz,sometimesagoIwroteanice:-)macro:!
HP2ASCII.
MACstartsherenameHP2ASCII!
***!
***thismacrofullyconvertsaHPChemstationfiletoASCIIorJCAMP-DX!
***(c)TK4ICBINB!
***ifanerroroccoursduringmacroexecution:falselinebreakinmacro!
***!
***(1)loadaGC-MSfileinHPChemstation!
***(2)ChooseOptionsDialogBox-->Commandline!
***(3)enter"macro"atcommandlineandloadHP2ASCII!
***(4)enterHP2ASCIIatthecommandlinetostart!
***(5)ChooseanoptionTIC+MS,TIC,JCAMP-DX!
***(6)ReadinwithXCLwith";"separator!
***(fromtheactualHPdatapath)!
***!
***possiblefilesare:xMSspec.
txt,xspecrow.
txt,!
***xTIConly.
txt,JCMPGCMS.
jdx!
***BEWARE:XCLcanreadonlya256x65536matrix!
!
!
Yes3x!
LOCALlabel,button,choiceSDimlabel,4SDimbutton,3label[1]="TIC+spectraniceoutput"label[2]="TIC+spectraínoneline"label[3]="OnlyTIC"label[4]="JCAMP4Lib2NIST"button[1]=""button[2]="OK"button[3]=""choice=1INPUT63,4,"HP2ASCII",label,button,choicemychoice=choicePOINTSR0!
GetscanrangeinNPOINTSlowscan=1highscan=NPOINTSif(mychoice=1)thenNiceOutputendifif(mychoice=2)thenLineOutputendifif(mychoice=3)thenTICOutputendIFif(mychoice=4)thenJCAMP4Lib2NISTendIFCLOSE#1Alert"Beware:EXCELisonly8-bit!
",2returnnameNiceOutputfileName$=_DATAPATH$+_DATAFILE$+"\xMSspec.
txt"OPENfileName$FOROUTPUTAS#1!
changeforheaderlineoutputPRINTUSING#1,Scan","Time","TIC","MSPeaks","Mass","Abund"i=1whileieverbuiltahashtableinChemstationfileName$=_DATAPATH$+_DATAFILE$+"\JCMPGCMS.
jdx"OPENfileName$FOROUTPUTAS#1i=1whileinetPS:EvernoticedSGS-Polymershttp://wwwstud.
uni-leipzig.
de/~che94beq/pradiobr.
htm2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheGroupssearchresult6for"TobiasKind"SearchResult6Von:TobiasKind(tk2002deja@amdis.
net)Betrifft:Re:ChemstationNewsgroups:sci.
chem.
analyticalView:CompleteThread(3articles)|OriginalFormatDatum:2002-03-2115:54:34PSTluszniak@yahoo.
com(MarkLuszniak)wroteinmessagenews:.
.
.
>IhaveaclientwhoisrunningEnviroQuantChemstation(Version>G1701AAVersionA.
03.
00),andthey'dliketobeabletousemethods>withmorethan250itemsinthequantitationdatabase.
>>Aftertakinga(admittedlyquick)lookthoughthemacros,andthehelp>files,Ihaveafeelingthatthe250limitisimposedbythe>application.
However,I'mbynomeansanexpertwithChemstation,can>anybodygivethedefinitiveanswerastoifit'spossibletoexceed>250items,andifsohowDearMark,thecustrpt.
exe(customreport)fromHPChemstationhashardcodedAIx16000values(256).
(ThemaximumcapacityofaCustomReportsdatabaseis250columnsby16,000saysthehandbook).
Guesswearestillin8-bitage:-)similiarto8-bitEXCEL2002.
:-(Butthereareonlyaround220predefineditemsfromthewizard,andonlyifyoudefinesomeadditionalitemsyouwillhavenoplace.
Ithinktherearealotof"useless"predefineditems.
So,apracticalwaywouldbetokillsomeitems.
Anotherwayistotransposeallthevalues.
Butyouhavetorewritesomemacros.
:-(Oruseanothersoftware:-)Keywords:chemstation,250columns,NPEAKS,maxpeaks,DatabaseWizard,customreports,DatabaseCapacityConsiderationsWithkindregardsTobiasKindwww.
amdis.
net2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheGroupssearchresult8for"tobiasKind"SearchResult8Von:TobiasKind(kind@rziris.
rz.
uni-leipzig.
de)Betrifft:Re:WaterasasolventforGC-->Youcan-ifyouwant:-)Newsgroups:sci.
chem.
analyticalView:(Thisistheonlyarticleinthisthread)|OriginalFormatDatum:2001-07-0215:33:45PSTKevinwrote:>Hiall,>>Ihavereadinseveralplacesthatwatershouldn'tbeusedasa>solventforGCespeciallywhenusingcapillarycolumns.
Howeverother>referencesseemtodisputethis.
Isthereadefinitiveanswerto>this.
.
.
snip,snipHi,youcandoadirectinjectionofwaterinaGCifyouuseaspecialinjector-aprogrammedtemperaturevaporizer(PTV)injectorandatechniquecalled:LargeVolumeInjection(LVI).
Butindeeditsatrick,becauseyou1)injectwaterintheGCinjector2)enrichthecomponentsonanadsorbent3)drytheadsorbent4)heattheadsorbent5)andletthisgasstreamflowthroughthegccolumn.
ThereisanicereviewgivingalotofreferencesandalsoshowingsomechromatogramsobtainedbydirectwaterinjectioninGCfrom:W.
Engewald,J.
TeskeandJ.
EferProgrammedtemperaturevaporisers-basedlargevolumeinjectionincapillarygaschromatographyJournalofChromatographyA;Volume842,Issues1-2;Pages143-161http://www.
sciencedirect.
com/science_ob=GatewayURL&_origin=ScienceSearch&_method=citationSearch&_piikey=S0021967399000801&_returnURL=http://www.
scirus.
com&_version=1&md5=9e9a6e04098843a97110947a198d5059oryoucanfindalotofotherliteratureifyougotohttp://www.
scirus.
comandenterthewords:largevolumeinjectionptvhttp://www.
scirus.
com/index.
phpviewresults=yes&wordtype=all&query=large+volume+injection+++ptv+&docsource=dsall&saall=on#results(Idon'tknowiftherobotswillbreaktheselonglinks)Someothergoodkeywordsare(allmixedtogetheroralone)*PTV-programmedtemperaturevaporisation*PTV-programmedtemperaturevaporization(yessomesearchengineshavenophoneticsearch:-(*thermodesorption*gas-phaseadsorption*SPE(SolidPhaseExtraction),Tenax,cold-trap,cryo-trap*ATAS,Gerstel,Varian,Agilent*LVI-LargeVolumeInjection*ProgrammableTemperatureVaporizingInjector*PTV-GC-MS*injectionofaqueoussamplesWithkindregardsfromLETobiasKind--2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheGroupssearchresult10for"tobiasKind"SearchResult10Von:TobiasKind(kind@rziris.
rz.
uni-leipzig.
de)Betrifft:Re:NeedinfofromCAS--->(YES)Newsgroups:sci.
chem.
organic.
synthesis,sci.
chem,sci.
chem.
analyticalView:(Thisistheonlyarticleinthisthread)|OriginalFormatDatum:2001-04-1809:58:41PSTDearFred,>>secoisolariciresinol(CAS#29388-59-8)isobtainedfromthestinging.
.
.
maybeitstoolateIthinkyoucannotbuythischemicalbutyoucanaskthegroupinFinlandiftheykindlydonateorsellyousomething.
Oryoucanaskfortheoriginalsynthesis.
http://www.
helsinki.
fi/~orgkm_ww/Hase.
htmlorotherexperts(Prof.
HermanAdlercreutz).
YoucanalsofindasynthesisofSecoisolariciresinolathttp://www.
sciencedirect.
com/Oxidativecyclisationof3,4-dibenzyltetrahydrofuransusingrutheniumtetra(trifluoroacetate)R.
S.
Ward,D.
D.
Hughes/Tetrahedron57(2001)2057±2064DepartmentofChemistry,UniversityofWalesSwansea,SingletonPark,SwanseaSA28PP,UK(compound(13)3.
1.
5)-->pleaseaskforreprint:-)MaybeyoualreadyknowChemIDPlusformNIH-fortoxicityyoucanhavealook(withCASorname)athttp://chem.
sis.
nlm.
nih.
gov/chemidplus/andyoucanalsosearchforSecoisolariciresinolinDelphion(worldpatentsandUSpatents)http://www.
delphion.
com/WithkindregardsTobiasKindPS:hopeyouavoidedhoardingflaxseeds.
.
.
:-)PPS:sorryforthesearchengines.
.
.
--PaulJ.
Franklin(moderator-sci.
chem.
organic.
synthesis)http://users.
pandora.
be/synthesis/newsgroup/wnewshp.
htmlGeorgiaStateUniversityAtlanta,GA2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheGroupssearchresult1for"TobiasKind"SearchResult1Von:TobiasKind(tk2002deja@amdis.
net)Betrifft:Re:ChloramphenicolNewsgroups:de.
sci.
chemieView:CompleteThread(6articles)|OriginalFormatDatum:2002-04-2607:10:23PSTSvenwroteinmessagenews:.
.
.
>WeieinervonEuchwiemanChloramphenicolambestenGCgngigmachen>kannHalloSven,CHLORAMPHENICOLhatdieCAS:56-75-7fallsdukeinenScifinder(CAS)hast,dannschaudochmalnchbei:*http://www.
scirus.
com(elsevier+Beilstein)*http://chem.
sis.
nlm.
nih.
gov/chemidplus/(ChemIDPlus)*http://toxnet.
nlm.
nih.
gov/cgi-bin/sis/htmlgenTOXLINE(Toxline)BeiToxlinesuchstDunach:56-75-7andgaschromatographyDasgibtca.
19Titel-vieledavonmitGC.
ToxlinesammeltauchanalytischeLiteratur(ab1945).
DasbeantwortetzwarvielleichtnichtdirektDeineFrage,abervielleichthilftsja:-)VieleGruessenachNorderstedtTobiasKindwww.
amdis.
netPS:Chloramphenicolaufeiner25mCP-Sil5CBgoogle:56-75-7gc-msfiletype:pdfhttp://www.
google.
de/searchhl=de&q=56-75-7+gc-ms++filetype%3Apdf&meta=Postafollow-uptothismessage2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheViewwithframesSortiertnachAntwortSortiertnachDatumAlleBeitrgedesDiskussionsthemas"chromsoftware"Message1inthreadVon:ckf(craig@fulton52.
freeserve.
co.
uk)Betrifft:chromsoftwareNewsgroups:sci.
chem.
analyticalViewthisarticleonlyDatum:2001-04-0310:45:15PSTHiallDoesanyoneknowofanyfreewareorsharewarethatcanbeusedforviewingchromatographsfromagilentequipment.
It'snotimportantenoughtobuyanothercopyofchemstation(orlicense)I'mjusttoolazytowalktothelabandusethecomputerthere.
CheersCraigMessage2inthreadVon:TobiasKind(kind@rziris.
rz.
uni-leipzig.
de)Betrifft:Re:chromsoftwareNewsgroups:sci.
chem.
analyticalViewthisarticleonlyDatum:2001-04-0404:38:08PSTDearCraig,>Doesanyoneknowofanyfreewareorsharewarethatcanbeusedforviewing>chromatographsfromagilentequipment.
It'snotimportantenoughtobuy>anothercopyofchemstation(orlicense)I'mjusttoolazytowalktothe>labandusethecomputerthere.
forLCorGCForGCyoucantakeAMDISfromNIST(linkisalittlereview):http://wwwstud.
rz.
uni-leipzig.
de/~che94beq/amdis.
htmorWSEARCHbyFrankAntolasichttp://minyos.
its.
rmit.
edu.
au/~rcmfa/index.
htmlWithkindregardsTobiasKind--Message3inthreadVon:Rico(Rico@nospam.
nl)Betrifft:Re:chromsoftwareNewsgroups:sci.
chem.
analyticalViewthisarticleonlyDatum:2001-04-0406:46:06PSTOnWed,04Apr200112:46:23+0200,TobiasKindwrote:>4E3AA4FFF8E98CAF53C48161>Content-Type:text/plain;charset=us-ascii>Content-Transfer-Encoding:7bit>>>DearCraig,>>>Doesanyoneknowofanyfreewareorsharewarethatcanbeusedforviewing>>chromatographsfromagilentequipment.
It'snotimportantenoughtobuy>>anothercopyofchemstation(orlicense)I'mjusttoolazytowalktothe>>labandusethecomputerthere.
>>forLCorGC>>ForGCyoucantakeAMDISfromNIST(linkisalittlereview):>>http://wwwstud.
rz.
uni-leipzig.
de/~che94beq/amdis.
htm>>orWSEARCHbyFrankAntolasic>>http://minyos.
its.
rmit.
edu.
au/~rcmfa/index.
html>>>Withkindregards>TobiasKind>4E3AA4FFF8E98CAF53C48161>Content-Type:text/html;charset=us-ascii>Content-Transfer-Encoding:7bit>>>> >DearCraig,>Doesanyoneknowofanyfreewareorsharewarethat>canbeusedforviewing>chromatographsfromagilentequipment.
It'snotimportantenoughto>buy>anothercopyofchemstation(orlicense)I'mjusttoolazytowalk>tothe>labandusethecomputerthere.
>forLCorGC>ForGCyoucantakeAMDISfromNIST(linkisalittlereview):>http://wwwstud.
rz.
uni-leipzig.
de/~che94beq/amdis.
htm>orWSEARCHbyFrankAntolasic>http://minyos.
its.
rmit.
edu.
au/~rcmfa/index.
html> >Withkindregards>TobiasKind>4E3AA4FFF8E98CAF53C48161-->http://www.
dataset.
frTheyhaveremotecontrol,maybeofsomeuseforU,IuseittocontrolmyPCwithLC-MS(MS)attachedtoit.
Goodluck,Rico2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheViewwithframesSortiertnachAntwortSortiertnachDatumAlleBeitrgedesDiskussionsthemas"UtilityofLC/MS/MSsystem"Message1inthreadVon:Hubert(chhubert@hotmail.
com)Betrifft:UtilityofLC/MS/MSsystemNewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-03-1917:26:36PSTDearall,IamwonderingifanyoneknowsanywebsitesorsourcesformeasuringtheutilityrateofdifferentLC/MS/MSsystems,inpartculartoPE/SciexAPI3000andMicromassQuattroUltimainresearchpaper.
Thanksinadvance.
Regards,HubertTangGetYourPrivate,FreeE-mailfromMSNHotmailathttp://www.
hotmail.
com.
Message2inthreadVon:JustinWithers(justin_withers@hotmail.
com)Betrifft:Re:UtilityofLC/MS/MSsystemNewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-03-2005:57:14PSTMyinstinctivereactiontothatwouldbetogotomycolleague'scube,grabherASMSCD-ROMsfromthelasttwoyearsanduseAcrobattosearchthem.
Strikesmeasoneeasyapproach,butIAMbiased,JustinWithersAB|MDSSciex"Hubert"wroteinmessagenews:996bb7$g2o$1@news-int.
gatech.
edu.
.
.
}Dearall,}}Iamwonderingifanyoneknowsanywebsitesorsourcesformeasuringthe}utilityrateofdifferentLC/MS/MSsystems,inpartculartoPE/SciexAPI3000}andMicromassQuattroUltimainresearchpaper.
}}Thanksinadvance.
}}Regards,}HubertTang}}GetYourPrivate,FreeE-mailfromMSNHotmailathttp://www.
hotmail.
com.
}}}Message3inthreadVon:TobiasKind(kind@rziris.
rz.
uni-leipzig.
de)Betrifft:Re:UtilityofLC/MS/MSsystemNewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-03-2014:12:02PSTDearMr.
Tang,thebestwayifyoudonothavetimeandmoneyandthemagiccubeandifyouareonlyinterestedinthemathematicalorletssaystatisticalpointofviewistocontacta)Micromass:mailto:nicola.
wright@micromass.
co.
ukb)AppliedbiosystemsandPE:mailto:prodinfo@appliedbiosystems.
comc)askforabibliographyofthesystem(100%existing)c1)inmostcasestheyarepleasedaspunchbecauseyouaskfortheirchild'sifnotc2)tellthemyouwanttobuyasystem(ooops:-)d)calculatee)realizethateventhisnumberisonlyavulgarfractionWithkindregardsTobiasKindPS:choppingbetween0.
08and0.
53-maybefuzzylogichelps.
.
.
}Myinstinctivereactiontothatwouldbetogotomycolleague'scube,grab}herASMSCD-ROMsfromthelasttwoyearsanduseAcrobattosearchthem.
}Strikesmeasoneeasyapproach,butIAMbiased,}}JustinWithers}AB|MDSSciex}"Hubert"wroteinmessage}news:996bb7$g2o$1@news-int.
gatech.
edu.
.
.
}}Dearall,}}}}Iamwonderingifanyoneknowsanywebsitesorsourcesformeasuringthe}}utilityrateofdifferentLC/MS/MSsystems,inpartculartoPE/SciexAPI3000}}andMicromassQuattroUltimainresearchpaper.
}}}}Thanksinadvance.
}}}}Regards,}}HubertTang2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheViewwithframesSortiertnachAntwortSortiertnachDatumAlleBeitrgedesDiskussionsthemas"MassSpectrumPrediction(Simulation)software,al.
.
.
"Message1inthreadVon:Chemist(pgong@cambridgesoft.
com)Betrifft:MassSpectrumPrediction(Simulation)software,algorithmNewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-12-1412:06:05PSTHi,AnybodyhasinformationaboutwherecanIfindMassSpectrumPredictionorSimulationsoftwareoralgorithmSearchingCAdoesnotturnoutmuchinformation(MaybethewayIsearchisnotproper).
Couldyoupleaseemailpgong@cambridgesoft.
comforyourinfoIwillsummerizeandpost.
Thanks!
PaulMessage2inthreadVon:TobiasKind(kind@rziris.
rz.
uni-leipzig.
de)Betrifft:Re:MassSpectrumPrediction(Simulation)software,algorithmNewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2001-12-1909:20:02PSTDearPaul,}Hi,}AnybodyhasinformationaboutwherecanIfindMassSpectrum}PredictionorSimulationsoftwareoralgorithm}SearchingCAdoesnotturnoutmuchinformation(MaybethewayI}searchisnotproper).
}Couldyoupleaseemailpgong@cambridgesoft.
comforyourinfoI}willsummerizeandpost.
}Thanks!
}PaulIcanonlyspeakforsmallmoleculesandthisisNOfullreference,therefore-->pleasedon'thitmeifyouseethatanimportantworkisnotmentionedhere.
Twowaysarepossible:(A)frommassspectratostructure(B)fromstructuretomassspectra******(A)Oneofthemostsophisticated(A)programsI'veeverseen(handful)MOLGEN-MS.
http://www.
molgen.
defollowthelinktoMOLGEN-MS.
Pleasereadthefullhomepage.
Reallynice!
Itfeaturesafullyindependentmachine.
Yougiveamassspectrum-->MOLGEN-MSgivesyouastructure.
(Keywords:MSclass,ElCoCo,MOLGEN,MSreactionnetwork)C.
Benecke,T.
Gruner,A.
Kerber,R.
Laue,T.
WielandFreseniusJAnalChem(1997)359:23-32MOLecularstructureGENerationwithMOLGEN,newfeaturesandfuturedevelopments******(B)MASP-fromTheRichertResearchGroupatTuftsUniversityhttp://microvirus.
chem.
tufts.
edu/MASP/masp.
html[1]C.
Steinbeck,K.
Berlin,andC.
Richert,MASP-aprogrampredictingmassspectraofcombinatoriallibraries,submittedforpublication.
[2]K.
Berlin,R.
K.
Jain,C.
Tetzlaff,C.
SteinbeckandC.
Richert,Spectrometricallymonitoredselectionexperiments:quantitativelaserdesorptionmassspectrometryofsmallchemicallibraries,submittedforpublication.
Prof.
Steinbeckalsohasapageat:http://vanilla.
ice.
mpg.
de/~stein/******Therearealotofexpertalgorithmsbuiltininspectrapredictionsoftware:youwillfind(rare)somealgorithmsinthereferences.
*NIST-MSSearchhttp://www.
nist.
gov/srd/nist1a.
htmwithEmpiricalPatternRecognition/ExpertSystemforMolecularWeightEstimationofLowResolutionMassSpectra;D.
R.
Scott;AnalyticaChemicaActa285(1994)orChemicalSubstructureIdentificationbyMassSpectralLibrarySearching;Stein,S.
E.
;J.
Am.
Soc.
MassSpectrom.
,1995,6,644-655*MASSLIBwww.
masslib.
com*Mass-Frontierwww.
highchem.
com*MSinterpreterfromACDlabshttp://www.
acdlabs.
com/products/spec_lab/exp_spectra/ms/*******Varmuzagroup:http://www.
lcm.
tuwien.
ac.
at/vk/withVARMUZAclassifiers:FeatureselectionbygeneticalgorithmsformassspectralclassifiersH.
Yoshida,R.
Leardi,K.
Funatsu,K.
VarmuzaAnalyticaChimicaActa446(2001)485–494orSystematicstructureelucidationoforganiccompoundsbymassspectraclassificationJournalofMolecularStructures408/409(1997)91-96K.
Varmuza,P.
Penchev,F.
StanclandW.
WertherTheseclassifiersareusedinMOLGEN-MSandAMDIS*******Don'tforgetAMDIS(NIST/S.
E.
Stein)withtheVARMUZApostprocessinghttp://wwwstud.
rz.
uni-leipzig.
de/~che94beq/amdis.
htm(mysmallreview:-)*******Pleasealsocheckadditionalliterature*fromStevenE.
Stein(NIST)*StephenR.
Hellerwww.
hellers.
com*DonR.
Scotthttp://www.
flash.
net/~donrscot/index.
htm*DENDRALproject(SearchtheJoshuaLederbergPapers)http://www.
profiles.
nlm.
nih.
gov/BB/search/enterDENDRAL(itsfun,fun,fun:-)andandand.
.
.
WithkindregardsTobiasKindPS:Peacefulholidays!
PPS:Forall.
.
.
2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheViewwithframesSortiertnachAntwortSortiertnachDatumAlleBeitrgedesDiskussionsthemas"ultrafiltration-membran"Message1inthreadVon:andreas(aheerwag@gmx.
de)Betrifft:ultrafiltration-membranNewsgroups:sci.
chem.
analyticalViewthisarticleonlyDatum:2001-02-1605:21:01PSTGreetings,Doesanyoneknowifanymanufactureexistsforgeneratedcelluloseultrafiltration-membranwithcut-offofabout1000kD.
Thanksforeveryhelp.
AndreasHeerwagenMessage2inthreadVon:TobiasKind(kind@rziris.
rz.
uni-leipzig.
de)Betrifft:Re:ultrafiltration-membranNewsgroups:sci.
chem.
analyticalViewthisarticleonlyDatum:2001-02-1901:39:05PST>Greetings,>Doesanyoneknowifanymanufactureexistsforgeneratedcellulose>ultrafiltration-membranwithcut-offofabout1000kD.
>Thanksforeveryhelp.
DearMr.
Heerwagen,youcancallMilliporeGermany(HerrMeier/Mayer/Meyer-productspecialistforUFmembranes)061964940(Eschborn).
http://www.
millipore.
com:80/analytical\pubdbase.
nsf/docs/TN1000ENUS.
htmlWithkindregardsTobiasKindPS:Givethemmyname-theywillsendmeacoffeemachineasagift:-)2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheViewwithframesSortiertnachAntwortSortiertnachDatumAlleBeitrgedesDiskussionsthemas"AgilentMsdChemstationMacros"Message1inthreadVon:PaulOveraa(pauloveraa@cleanaway.
com)Betrifft:AgilentMsdChemstationMacrosNewsgroups:sci.
chem.
analyticalViewthisarticleonlyDatum:2001-02-1211:38:39PSTI'mwritingaVisualBasicData-Vet(data-verification)programthat,havingbeenlaunchedfromaMsdChemstationmacro,setsupaDDEchannelinordertosendcollectedgc/msquantitationresultstotheData-Vetforverification.
InthemainI'veencounteredveryfewdifficultiesandalltheAgilentDDE-basedmacrofunctionsworkasdocumented.
.
.
exceptforone,namelyDDEExecute,whichgeneratesaDDEerror26errormessage.
Unfortunately,theDDEerrorcodesarenotdocumentedinthesystemon-linemanualsandI'mnotatallsurethattheDDEExecutecommandisdocumentedasfullyasitshouldbe.
NeedlesstosayI'mmorethanhappytoprovidefulldetailsofwhatIamdoingbut,beforewastingnewsgroupspace,IthoughtI'dbetterchecktoseeifanyoneelseisworkingwiththeseAgilentMacrolanguageDDEfunctions.
IoughttomentionthatIhavealreadydonetheobvious:I'vereadtheAgilentdocs,studiedanumberofthesystemmacros,checkedandre-checkedmycode,andhavebeeninregularcontactwithAgilent'stechnicalsupportteam.
Thanksinadvanceforanypossiblehelp&/orinterest-PaulOveraaMessage2inthreadVon:TobiasKind(kind@rziris.
rz.
uni-leipzig.
de)Betrifft:Re:AgilentMsdChemstationMacrosNewsgroups:sci.
chem.
analyticalViewthisarticleonlyDatum:2001-02-1307:34:23PSTPaulOveraawrote:>I'mwritingaVisualBasicData-Vet(data-verification)programthat,having>been>launchedfromaMsdChemstationmacro,setsupaDDEchannelinorderto>sendcollected>gc/msquantitationresultstotheData-Vetforverification.
>>InthemainI'veencounteredveryfewdifficultiesandalltheAgilent>DDE-basedmacro>functionsworkasdocumented.
.
.
exceptforone,namelyDDEExecute,which>generatesaDDE>error26errormessage.
Unfortunately,theDDEerrorcodesarenot>documentedinthe>systemon-linemanualsandI'mnotatallsurethattheDDEExecutecommand>isdocumented>asfullyasitshouldbe.
>>NeedlesstosayI'mmorethanhappytoprovidefulldetailsofwhatIam>doingbut,>beforewastingnewsgroupspace,IthoughtI'dbetterchecktoseeifanyone>elseis>workingwiththeseAgilentMacrolanguageDDEfunctions.
>>IoughttomentionthatIhavealreadydonetheobvious:I'vereadthe>Agilentdocs,>studiedanumberofthesystemmacros,checkedandre-checkedmycode,and>have>beeninregularcontactwithAgilent'stechnicalsupportteam.
>>Thanksinadvanceforanypossiblehelp&/orinterest-PaulOveraaDearPaul,DDEistruly"crap".
.
.
sometimesitworks.
.
sometimesnot.
.
.
Ihaveonlysometips,maybeithelps.
*DidyouusetheDDESPY.
EXE(usecorrectversionforoperatingsystem)*DDExecuteworksfineonmycomputerwithinHPChemstationaslongthecommandisregisteredcorrectly.
.
.
(searchwithregeditinregistry)(fromwww.
distributive.
com/CustomerSupport/documents/ScriptDevelopmentGuide.
pdf)f.
e.
,typeonthecommandlineChanNum=DDEInitiate("PROGMAN","PROGMAN")DDEExecuteChanNum,"[CreateGroup(XXX)]"DDETerminateChanNum.
.
.
explorerpopupsandhasgroupxxx*DDEerrorsareexternalproblems-gotohttp://support.
microsoft.
com/-andsearchthereforDDEEXECUTE*DDEerrorsareonlydocumentedinwin32APIreferenceguidesnotinHPCHEMSTATTION*atleastyoucancontactNielsWalesonfromHP.
orsomebodyfromwww.
msconsult.
dkWithkindregardsTobiasKindMessage3inthreadVon:Jean-MarcSzalies(dontdisturb.
szalies@yahoo.
com)Betrifft:Re:AgilentMsdChemstationMacrosNewsgroups:sci.
chem.
analyticalViewthisarticleonlyDatum:2001-02-1309:35:34PSTDDEworkedgreatuntilIswitchedfromWin3.
11toNTSoIusedatextfileasoutputforChemstationthatIcouldaccesbyExcel.
SinceNT,DDEwasn'tthatgreatanymore(orwasitsinceOffice95or97Isthis"progress">>DearPaul,>>DDEistruly"crap".
.
.
sometimesitworks.
.
sometimesnot.
.
.
>Ihaveonlysometips,maybeithelps.
>Emailwithoutthedontdisturbhttp://web.
wanadoo.
be/szalies/Message4inthreadVon:PaulOveraa(pauloveraa@cleanaway.
com)Betrifft:Re:AgilentMsdChemstationMacrosNewsgroups:sci.
chem.
analyticalViewthisarticleonlyDatum:2001-02-1500:45:15PSTTobias,Thanksforyourhelp.
Thingshave,however,takenanunexpectedtwistinthelastday.
IgotaDDEexamplefromKennethWeiner,anAgilentsoftwareguy.
HesenttheVBsource,aVBexecutableandasmallMsdChemstationscript(attached).
Here'sthecrunch-hiscodeworksfineonmysystemandtheDDEExecutecommandgavenoDDEerror26messages,yetIlookedathiscodeandhisDDEfunctionusewasexactlythesameasmine.
Irecompiledhisexampleandguesswhat-theDDEerror26messagesthenappearedwithhiscodeaswell.
So.
.
.
lookslikewe'vegotaVBversionspecificproblemhere.
I'musingVisualBasicProfessional4.
0,Ken'soriginalexecutablewasdoneinVB5.
NeedlesstosayI'mgoingtoorderanupgradeASAP.
Justshowsyoudoesn'tit-OverthelastfewweeksIthoughtI'dbeensystematicallyworkingthroughallpossible'error-cause'scenariosbutIdidn'toncethinkwe'dbedealingwithaversionspecificVBfunctionsnag.
Funnyoldlifeisn'tit(:Regardsandthanksagain-Paulp.
s.
Ifanyoneelsewantsacopyoftheexamplecodejustmailme!
pauloveraa@cleanaway.
comPaulOveraawroteinmessage.
.
.
>I'mwritingaVisualBasicData-Vet(data-verification)programthat,having>beenaunchedfromaMsdChemstationmacro,setsupaDDEchannelinorderto>sendcollectedgc/msquantitationresultstotheData-Vetforverification.
>>InthemainI'veencounteredveryfewdifficultiesandalltheAgilent>DDE-basedmacrofunctionsworkasdocumented.
.
.
exceptforone,namely>DDEExecute,whichgeneratesaDDEerror26errormessage.
Unfortunately,>theDDEerrorcodesarenotdocumentedinthesystemon-linemanualsand>I'mnotatallsurethattheDDEExecutecommandisdocumentedasfullyasit>shouldbe.
>>NeedlesstosayI'mmorethanhappytoprovidefulldetailsofwhatIam>doingbut,beforewastingnewsgroupspace,IthoughtI'dbetterchecktoseeif>anyoneelseisworkingwiththeseAgilentMacrolanguageDDEfunctions.
>>IoughttomentionthatIhavealreadydonetheobvious:I'vereadthe>Agilentdocs,studiedanumberofthesystemmacros,checkedand>re-checkedmycode,andhavebeeninregularcontactwithAgilent's>technicalsupportteam.
>>Thanksinadvanceforanypossiblehelp&/orinterest-PaulOveraa>>2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheGroupssearchresult19for"tobiasKind"SearchResult19Von:TobiasKind(kind@wwwserv.
rz.
uni-leipzig.
de)Betrifft:Re:datafileconversion[Finnigan-->HP=GCQ2HP]Newsgroups:sci.
techniques.
mass-specView:(Thisistheonlyarticleinthisthread)|OriginalFormatDatum:2000-09-2211:20:14PSTRichYeltonwrote:}Doesanyoneknowofanysoftwareavailablecapableof}convertingFinniganformatdata(.
msfiles)intoHPformat(.
dfiles)DearMr.
Yelton,yes-ifthefilesareinITS40format(fromFinniganGCQ)youcanuseGCQ2HPGCQ2HPconvertsFinniganGCQIon-Trapfiles(ITS40)toHPChemstationfiles.
http://wwwstud.
rz.
uni-leipzig.
de/~che94beq/gcq2hp.
htmAndthebest:itiszeroquid(marks/bucks)-ifyouhaveaGCQ.
Yesitsfree.
GCQ2HPisforthosepeoplewhousedtheIonTrapandgot(some)troublewiththesupport(notthesoftware)andwherehangigbetweenanoldprogramandtheunfinishedMassFrontier(cooltool).
Sorryformy10cents.
IfyouhaveonlyIncos50/500,TSQ70/700gofortheotherprogramssuggestedonthebottomoftheGCQ2HPpage.
Oragain,useAMDIS(canalsoread*.
ms).
http://wwwstud.
rz.
uni-leipzig.
de/~che94beq/amdis.
htmWithkindregardsTobiasKindPS:WhydoYOUwannaconvertFinniganfilestodayThinkyouareheretical:-)2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheViewwithframesSortiertnachAntwortSortiertnachDatumAlleBeitrgedesDiskussionsthemas"Backup0nQTof"Message1inthreadVon:KennethChan(Kenneth.
Chan@nrc.
ca)Betrifft:Backup0nQTofNewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2000/07/24HelloNG,WerecentlygotaQTof(andsoontherewouldbetwo)andwearegenerating2GBofdataanight.
DoanybodyhaveanythoughtsonbackupsthedatawearegeneratingCD-Rvs.
Tapesvs.
DVD-RAMvs.
AnyGoodarchiveprogramsHowareyoudealingwiththefloodofdataWewerethinkingofCD-R(Causeitissoinexpensive)butattheendoftheyearwecouldendupwith1000CD!
PleaseshareyourexperiencewiththeNG.
SwimminginCDsKenMessage2inthreadVon:PatThompson(patrick.
thompson@kodak.
com)Betrifft:Re:Backup0nQTofNewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2000/07/24Youaskagoodquestion.
WehaveaToF-SIMSthatcangeneratewhatarecalled"*.
raw"filesthatcanbeupto2Gbinsize.
We'vedecidedtouploadthedateontoaserverwhere3-6monthsofdatacanbemadeavailabeformoreorlessinstantaccessandthepost3-6monthdatagetsstoredontapeincaseit'severneeded.
Evenwiththeselargefileswecertainlydon'tnormallygenerate2Gb/day.
WelookedattheideaofCR-R,tapes,opticaldrives,Jazzdrivesplusafewothersandasfaraswecouldseethereisn'tagoodsolutiontotheproblem.
Tapesarebigonstoragebuttooslow,mosteverythingelseisfairlyfastbuttoosmall.
KennethChanwrote:}}HelloNG,}}WerecentlygotaQTof(andsoontherewouldbetwo)andweare}generating2GBofdataanight.
Doanybodyhaveanythoughtson}backupsthedatawearegenerating}}CD-Rvs.
Tapesvs.
DVD-RAMvs.
}AnyGoodarchiveprograms}Howareyoudealingwiththefloodofdata}}WewerethinkingofCD-R(Causeitissoinexpensive)butattheendof}theyearwecouldendupwith1000CD!
Pleaseshareyourexperience}withtheNG.
}}SwimminginCDs}}KenMessage3inthreadVon:TobiasKind(kind@wwwserv.
rz.
uni-leipzig.
de)Betrifft:Re:Backup0nQTofNewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2000/07/25}WerecentlygotaQTof(andsoontherewouldbetwo)andweare}generating2GBofdataanight.
}}WewerethinkingofCD-R(Causeitissoinexpensive)butattheendof}theyearwecouldendupwith1000CD!
Pleaseshareyourexperience}withtheNG.
Hi,thisisaveryinterestingdiscussion.
(1000CDsare650MB*1000=650GByte)ataroughguessIfyouneedyourdataonlyinthenext5years-takeCDs1000*$1=$1000(IhaveoldCDsandcannotreadthem)-butusesomegoodqualityCDs.
Ifyouneedyourdatainthenext5yearsandwanttogetridof1000CDstakethenewADRstreamerstheyarefastandhave50GBspacetaketheOnStreamTape-DriveSC5050GBSCSI-2its$600ingermanyandtapes(1x=$50)willcostyouagain$600http://www.
onstream.
com/server/pricelist.
htmlIfyou_really_needyourdataonlyuseMOshttp://fujitsu.
dynamit.
net/web/mo_disk/htm/index.
htmbutyouwillgetpoor.
BecausetheGIGAMO-drivecostsyouaround$600butthemedia(1,3Gbyte1x=$40)willcostyou$20.
000(oooops)okbuytheHP-MOsolutionhttp://www.
hp-optical.
com/products/fs_products.
htmitstheHP5200ex$2500andMedia(5Gbyte=$80)=$10.
000(ooops)IfyouwantDVDusetoshibaorpanasonicDVD-RAMbutMedium5GBytewillcost(1x=$40)you$5200(oops)http://www.
toshiba.
com/taecdpd/products/features/SDW1111-Over.
shtmlPricesmaydiffer,butbestthing:A)lifetime-->goforMOB)Optimum-->gofor50GByteADR-Streamer(GCfilesareinmostcasescompressed,butyoucancrunchthemdownto60%oftheoriginalsize)ForcompressionUNIXgoforaZIPderivateForWINDOWSgoforARJattheanduseanautomaticbatchconverterforcompressingallthefilesandsavethem.
KindregardsTobiasKind.
.
.
mmhhprintitoutMessage4inthreadVon:KennethChan(Kenneth.
Chan@nrc.
ca)Betrifft:Re:Backup0nQTofNewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2000/07/25Hereissomethingwebeenplayingaround/thinkingabouthere:Wearegoingtotrytosetupafileserverwiththebiggestharddiskwecouldfind(inCanadaMaxtorDiamondMax60=$440cdn.
)WhentheharddrivegetsfullwewillpullthefullharddriveoutandreplaceitwithafreshHD.
CostperGb(inCanadiandollars)HD=$7.
33DVD=$12.
50($65/disk5.
2Gb)Tape=$3.
00dependingonformatsCD=$2.
00Itsoundscrazy,butithasthefastesttransferrateofthemediumanditdoesnotrequireaninterface.
GotanybetterideasCausethissoundstoocrazytowork(orcouldit)KenTobiasKindwrote:}Hi,}thisisaveryinterestingdiscussion.
}}--->sorryforthesnip!
}}IfyouwantDVDusetoshibaorpanasonicDVD-RAM}butMedium5GBytewillcost(1x=$40)you$5200(oops)}http://www.
toshiba.
com/taecdpd/products/features/SDW1111-Over.
shtml}}Pricesmaydiffer,butbestthing:}A)lifetime-->goforMO}B)Optimum-->gofor50GByteADR-Streamer}}Kindregards}TobiasKind}}.
.
.
mmhhprintitoutMessage5inthreadVon:KenWeir(ken.
weir@netcom.
ca)Betrifft:Re:Backup0nQTofNewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2000/08/04All,InregardstodataacquiredonQ-TOFtypeinstruments.
Althoughexpensive,thedatacapacityofaRAIDtype3ortype5wouldbemuchmorebenificial.
for$5,000(US)youcannowpurchaseunitsupto250Gb(5x50Gbdrives)Theyallsitinasinglecase,andthentheprocesseddatacanbebackedupontoanothermedia(i.
e.
CD-R)thiswouldprovidefastaccesstotherawdata,andthenallowforselectionofthearchivaldata.
ThisisthemethodnowbeingusedforDVDdevelopmentofVideo.
Regards,KenWeirMediaDevelopmentCoordinatorMDSSciexInstrumentsKennethChanwroteinmessagenews:8lkheq$9ks$1@news-int.
gatech.
edu.
.
.
}Hereissomethingwebeenplayingaround/thinkingabouthere:}}Wearegoingtotrytosetupafileserverwiththebiggestharddiskwecouldfind(in}CanadaMaxtorDiamondMax60=$440cdn.
)Whentheharddrivegetsfullwewillpull}thefullharddriveoutandreplaceitwithafreshHD.
}}CostperGb(inCanadiandollars)}HD=$7.
33}DVD=$12.
50($65/disk5.
2Gb)}Tape=$3.
00dependingonformats}CD=$2.
00}}Itsoundscrazy,butithasthefastesttransferrateofthemediumanditdoesnot}requireaninterface.
}}GotanybetterideasCausethissoundstoocrazytowork(orcouldit)}}Ken}}TobiasKindwrote:}}}Hi,}}thisisaveryinterestingdiscussion.
}}sorryforthesnip!
}}}}IfyouwantDVDusetoshibaorpanasonicDVD-RAM}}butMedium5GBytewillcost(1x=$40)you$5200(oops)}}http://www.
toshiba.
com/taecdpd/products/features/SDW1111-Over.
shtml}}}}Pricesmaydiffer,butbestthing:}}A)lifetime-->goforMO}}B)Optimum-->gofor50GByteADR-Streamer}}}}Kindregards}}TobiasKind}}}}.
.
.
mmhhprintitout}}}Message6inthreadVon:JensHhndorf(Jens.
Hoehndorf@t-online.
de)Betrifft:Re:Backup0nQTofNewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2000/08/13HiKen,DoyouhaveanideawhatandespeciallyWHENyouwilldosomething(e.
g.
process)withthisdataThiswillmaybeleadyoutoyourappropriatesolution.
Ifyoudon'tgetthetimeandcapacitytoprocessyoucanaswellrecord2GBofnoiseanight.
IMHOthesolutionistoprocessthedataonline,i.
e.
asfastasyougeneratethem.
ArchiveonlytheREALRESULTS.
Ifyoujuststorethemasses(andmaybeawidthandareliabilityscore),youwillhaveonlyoneCDinsteadof1000.
JensKennethChanwrote:}}HelloNG,}}WerecentlygotaQTof(andsoontherewouldbetwo)andweare}generating2GBofdataanight.
Doanybodyhaveanythoughtson}backupsthedatawearegenerating}}CD-Rvs.
Tapesvs.
DVD-RAMvs.
}AnyGoodarchiveprograms}Howareyoudealingwiththefloodofdata}}WewerethinkingofCD-R(Causeitissoinexpensive)butattheendof}theyearwecouldendupwith1000CD!
Pleaseshareyourexperience}withtheNG.
}}SwimminginCDs}}KenMessage7inthreadVon:KennethChan(Kenneth.
Chan@nrc.
ca)Betrifft:Re:Backup0nQTofNewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2000-08-1406:36:06PSTHelloJensWedo"RealTime"processing(i.
e.
.
WhentheMS/MSspectrumsareran,wedoanautomatedpeptidesearch).
Andyesmostofthetimeweonlylookattheprocesseddata.
However,deletingtheoriginaldatafileisnotpossiblebecauseofchainofcausticity.
(sp)issues,i.
e.
.
wherethedatacomesform,howitwasprocessed,canwegetanythingelseoutofthedataThescarypartisthatwehaverarelyhad2GBofjunk.
.
.
Onlytwicedidanovernightrungonebad.
AndinwasanHPLCproblem,notthemassspec.
.
.
.
KenJensHhndorfwrote:}HiKen,}}DoyouhaveanideawhatandespeciallyWHENyouwilldosomething(e.
g.
}process)withthisdataThiswillmaybeleadyoutoyourappropriate}solution.
Ifyoudon'tgetthetimeandcapacitytoprocessyoucanas}wellrecord2GBofnoiseanight.
}}IMHOthesolutionistoprocessthedataonline,i.
e.
asfastasyou}generatethem.
ArchiveonlytheREALRESULTS.
}Ifyoujuststorethemasses(andmaybeawidthandareliability}score),youwillhaveonlyoneCDinsteadof1000.
}}Jens2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheViewwithframesSortiertnachAntwortSortiertnachDatumAlleBeitrgedesDiskussionsthemas"Antimonyremovalfrompowerplantwastestreams"Message1inthreadVon:ejh4286@dukepower.
com(ejh4286@dukepower.
com)Betrifft:AntimonyremovalfrompowerplantwastestreamsNewsgroups:sci.
engr.
chemViewthisarticleonlyDatum:1996/01/15Doesanyonehaveanyrelevantexpereinceonthebestwaytoremoveantimony(Sb-125)fromnuclearpowerplantliquidwasteIonexchangehasnotbeenveryeffective.
EdHaack,PEMessage2inthreadVon:MarcAndelman(drgonfly@biosource.
ultranet.
com)Betrifft:Re:AntimonyremovalfrompowerplantwastestreamsNewsgroups:sci.
engr.
chemViewthisarticleonlyDatum:1996/01/15ejh4286@dukepower.
comwrote:>>Doesanyonehaveanyrelevantexpereinceonthebestwaytoremoveantimony(Sb-125)fromnuclearpowerplantliquid>wasteIonexchangehasnotbeenveryeffective.
>>EdHaack,PE>CanyoutellmewhattheelectrochemicalbreakdownvoltageofyourparticularantimonyspeciesisIfyoucanmeasurecurrentinaconductivitybridge,whileapplyingincreasingvoltages,thatwouldbethebestanswer.
Dependingonthenumberyouget,Imayhaveasolution.
MarcAndelmanMessage3inthreadVon:TobiasKindSekt.
Chemie/MineralogieSS96(kind)Betrifft:Re:AntimonyremovalfrompowerplantwastestreamsNewsgroups:sci.
engr.
chemViewthisarticleonlyDatum:1996/01/23DearEd,havealookathttp://rzaix340.
rz.
uni-leipzig.
de/~kind/rgseng.
htmThisproblemwassolvedusingSGS-polymers.
Industrialapplication:SGS-filtersremovesabout94%ofantimonyfromacomplexacidsolutionwith1g/lofantimony.
Achievedconcentrationineluateis45-50g/landflowrate1200specificvolumes.
Eluateis15%solutionofHCl.
Thesevaluesarefromliterature.
Inmostcasesabettercleaning(uptomicrogramperliteroerbetter)ispossible.
PleasefeelfreetoEmailme.
WithregardsTobiasKind2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheGroupssearchresult22for"TobiasKind"SearchResult22Von:TobiasKind(kind@rzaix340.
rz.
uni-leipzig.
de)Betrifft:NewWebSite:SGS-PolymersNewsgroups:sci.
polymersView:(Thisistheonlyarticleinthisthread)|OriginalFormatDatum:1995/11/18PolymersofSpatialGlobularStructurearehighlyporousmaterials,wichareusedasionexchangers,sorbents,filtersanddemulsifiers.
InformationsaboutSGS-Polymersarenowavailableathttp://rzaix340.
rz.
uni-leipzig.
de/~kind/rgseng.
htmTobiasKind2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheGroupssearchresult2for"TobiasKind"SearchResult2Von:DanielKoch(danielkoch@gmx.
net)Betrifft:Re:HeatcapacityofmethylsiloxaneNewsgroups:sci.
chem.
analyticalView:CompleteThread(4articles)|OriginalFormatDatum:2002-04-2515:02:10PSTThanksTobiasforyourkindanswer.
Thisreallyhelpsalot!
DanielTobiasKindwrote:>BerndKochwroteinmessagenews:.
.
.
>>>Doesanyoneknowwheretofindthespecificheatcapacity(cp)of>>methylsiloxane(Silikonkautschuk,siliconresin)I`dappreciateanyhelp.
>>>>Daniel>>>>>DearDaniel,>youcanalsotrytheCHEOPSsoftwarewiththeAndreyA.
Askadskiiapproach>http://www.
millionzillion.
com.
pl/cheops/home02.
htm>>Itcalculatesamongothersthe:>Specificheatcapacityat298forglassystate>Specificheatcapacityat298Kforliquidstate>http://www.
millionzillion.
com.
pl/cheops/products03.
htm>Theyalsohavealargepolymerdatabase.
>>Orgotohttp://www.
dtwassociates.
com/thehavesome>PolymerdesignTools.
Theyalsouseothermethods>(Askadskii,vanKrevelen,Bicerano).
>>---->Withoutwarranty:>Heatcapacityofsolidpolymerat298K>Poly(methylsiloxane)[-OSiH(CH3)-]100,9J/(mole*K)(calc)>Poly(dimethysiloxane)[-OSi(CH3)2-]124J/(mole*K)(calc)>---->>Withkindregards>TobiasKind>>www.
amdis.
net>Postafollow-uptothismessage2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheGroupssearchresult5for"TobiasKind"SearchResult5Von:TobiasKind(tk2002deja@amdis.
net)Betrifft:Re:Nitro-PAHdeterminationNewsgroups:sci.
chem.
analyticalView:CompleteThread(2articles)|OriginalFormatDatum:2002-04-0406:01:51PSTDearJose,>1)whichmethod/sarethebestforthedeterminationofnitro-PAH>2)Cansomebodyexplainindeeptthesemethods*1)DependsonyouravailabledeviceswithHPLCorCE:fluorescence,electrochemical,chemiluminescencewithGC-MS:chemicalionizationorEIinpositiveornegativemodewithLC-MS:ESI,APCIinpositiveornegativemodeIfyouonlyhavesomeknowntargetsgoforHPLCorLC-MS.
ThereductionsteptoaminesinHPLCmaybeproblematicortimeconsuming.
IfyouhavecomplexsamplesgoforGC-MSinSIMorMS/MSmode.
Butalsoduringthisanalysisyouneedacleanupstep.
Igotbestresultswithlowsignal/noiseratioinMS/MSmode.
*2)Imadeapagewithsomeliteraturewithabstractsforyou:http://www.
amdis.
net/external/nitro-pahs.
htmlortry:googleandsearchfor:"nitroPAHs"filetype:PDFhttp://www.
google.
de/searchhl=de&q=%22nitro+PAHs%22+filetype%3APDF*3)Ifyousearchadditionalpublicationsabout3-nitro-7H-benz[d,e]anthracen-7-one(3-nitrobenzanthrone)youcanalsosearchtheElsevierdatabasehttp://scirus.
comWithkindregardsTobiasKindwww.
amdis.
netKeywords:Nitro-PAH,Nitro-PAHs776-34-11-Amino-4-nitronaphthalene602-60-89-Nitroanthracene20268-51-37-Nitrobenz[a]anthracene63041-90-76-Nitrobenz[a]pyrene86-00-02-Nitrobiphenyl2113-58-83-Nitrobiphenyl92-93-34-Nitrobiphenyl7496-02-86-Nitrochrysene5410-97-93-Nitrodibenzofuran6639-36-72-Nitrodibenzothiophene892-21-73-Nitrofluoranthene86-57-71-Nitronaphthalene581-89-52-Nitronaphthalene17024-19-03-Nitrophenanthrene82064-15-14-Nitrophenanthrene954-46-19-Nitrophenanthrene5522-43-01-Nitropyrene33685-60-89,10-Dinitroanthracene2436-96-62,2'-DinitrobiphenylN/A2,8-Dinitrodibenzothiophene5405-53-82,7-Dinitrofluorene31551-45-82,7-Dinitro-9-fluorenone606-37-11,3-Dinitronaphthalene605-71-01,5-Dinitronaphthalene602-38-01,8-Dinitronaphthalene75321-20-91,3-Dinitropyrene42397-64-81,6-Dinitropyrene42397-65-91,8-Dinitropyrene129-79-32,4,7-Trinitro-9-fluorenone98-95-3Nitrobenzene88-72-22-Nitrotoluene121-14-22,4-Dinitrotoluene606-20-22,6-Dinitrotoluene51-28-52-Nitrophenol100-02-74-Nitrophenol51-28-52,4-Dinitrophenol88-74-42-Nitroaniline99-09-23-Nitroaniline100-01-64-Nitroaniline534-52-14,6-Dinitro-o-cresol607-57-82-NitrofluorenePostafollow-uptothismessage2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheGroupssearchresult4for"TobiasKind"SearchResult4Von:TobiasKind(tk2002deja@amdis.
net)Betrifft:Re:ToxicityofnitroPAHNewsgroups:sci.
chem.
analyticalView:CompleteThread(2articles)|OriginalFormatDatum:2002-04-0617:24:31PSTpicallo_de@yahoo.
com(JoseM.
SantosPicallo)wroteinsomemessagesandnews:.
.
.
JoseM.
SantosPicallowrote:>whichmethod/sarethebestforthedeterminationofnitro-PAH>Cansomebodyexplainindeeptthesemethods.
.
.
>Hi,imsearchingsomeinformationabout3-nitrobenzathronandhowis>generatedforadieselengine.
.
.
.
>imresearchingaboutnitroPAHandodercombustiongasesfromdiesel>engines.
Iminterestingintheirtoxicity(fromexampleintheAmes>Test).
Alsoiminterestinginsomeinformationaboutparticle>measurementdevices(SMPS)andparticlegenerator(CAST).
DearManolo,againIhavetopeddlewiththeliteraturesectionImade(esp.
)foryou:http://www.
amdis.
net/external/nitro-pahs.
htmlIfyoucanaffordsomebucksyoushouldbuyorreadtwoverycompactbooks.
Theycontainall(most)informationyouwantandcovermostofthefieldsofmodernPAHresearch.
(A)TheHandbookofEnvironmentalChemistryVol3/PartJNeilson,A.
N.
,(Ed.
)PAHsandRelatedCompoundsChemistryhttp://www.
springer.
de/cgi-bin/search_book.
plisbn=3-540-62394-9(B)TheHandbookofEnvironmentalChemistryVol3/PartJNeilson,A.
H.
,Stockholm,Sweden(Ed.
)PAHsandRelatedCompoundsBiology(Withcontributionsbynumerousexperts)http://www.
springer.
de/cgi-bin/search_book.
plisbn=3-540-63422-3WithkindregardsTobiasKindwww.
amdis.
netPS:PorquénodasunavueltaalabibliotecaTehebuscadotantoslibros.
Cómotepuedeayudaralguiensinoteayudasatimismo!
Quetediviertasinvestigando!
Saludos,TobiasPPS:Yestheyaregreenandexpensive:-)Keywords:(A)Contents:R.
G.
Harvey:EnvironmentalChemistryofPAHs.
-A.
Colmsj:ConcentrationandExtractionofPAHsfromEnvironmentalSamples.
-D.
L.
Poster,L.
C.
SanderandS.
A.
Wise:ChromatographicMethodsofAnalysisfortheDeterminationofPAHsinEnvironmentalSamples.
-M.
HowsamandK.
Jones:SourcesofPAHsintheEnvironment.
-B.
R.
T.
Simoneit:BiomarkerPAHsintheEnvironment.
-A.
H.
NeilsonandP.
-A.
Hynning:PAHs:ProductsofChemicalandBiochemicalTransformationofAlicyclicPrecursors.
-A.
A.
Herod:AzaarenesandThiaarenes.
-D.
MackayandD.
Callcott:PartitioningandPhysicalChemicalPropertiesofPAHs.
-J.
Arey:AtmosphericReactionsofPAHsIncludingFormationofNitroarenes.
(B)Contents:A.
H.
NeilsonandA.
-S.
Allard:MicrobialMetabolismofPAHsandHeteroarenes.
-E.
CavalieriandE.
Rogan:MechanismsofTumorInitiationbyPolycyclicAromaticHydrocarbonsinMammals.
-R.
JankowiakandG.
J.
Small:AnalysisofPAH-DNAAduccts-FluorescenceLine-NarrowingSpectroscopy.
-R.
RamanathanandM.
L.
Gross:MassSpecrometryTechniques:DNAAdductsofPAHsandRelatedCarcinogens.
-T.
C.
vanBrummelen,B.
vanHattum,T.
CrommentuijnandD.
F.
Kalf:BioavailabilityandEcotoxicityofPAHs.
-G.
-J.
deMaagdandA.
D.
Vethaak:BiotransformationofPAHsandTheirCarcinogenicEffectsinFish.
-D.
Delistraty:ACriticalReviewoftheApplicationofToxicEquivalencyFactorstoCarcinogenicEffectsofPolycyclicAromaticHydrocarbonsinMammals.
Bargainsection:http://www.
google.
de/searchhl=de&q=Nitroarenes+ames+filetype%3Apdf&meta=Postafollow-uptothismessage2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheViewwithframesSortiertnachAntwortSortiertnachDatumAlleBeitrgedesDiskussionsthemas"PAHanalysiswithfixedfluoemission"Message1inthreadVon:TobiasKind(tk@theo.
uoe.
ufz.
de)Betrifft:Re:PAHanalysiswithfixedfluoemissionNewsgroups:sci.
chem.
analyticalViewthisarticleonlyDatum:2001-08-0912:34:18PSTDearGerd,>I'mtryingtosetupanHPLCmethodforanalysis>ofpahinsoil.
Everythingisworkingfine,nowI>wanttochangefromUVtofldetection.
Ihave>aKratos980,whichallowsprogrammingoftheexcitation>wavelength,butnottheemissionwavelength.
Allpublicationsyouwanttotofindonlythe16priorityPAHsorextendedlist(1)trytosettheexcitationwavelengthaccordingtotheirlambdamax.
(similartotheirmaximumintheUV-spectra)-ifyouhaveastrong"baselinejumping"duringwavelengthswitching-groupyourmolecules-like:280nm-Naphthalene,Acenaphtylene,Acenaphthene,Fluorene250nm-Phenanthrene,Anthracene260nm-Fluoranthene,Pyrene265nm-Benzo[a]anthracene,Chrysene305nm-Benzo[b]fluoranthene,Benzo[k]fluoranthene,Benzo[a]pyrene,Dibenz[a,h]anthracene,Benzo[g,h,i]perylene,Indeno[1,2,3-cd]pyrene(2)setyour(fixed)emissionwavelengthto335nmforthefirstrunforthefirst5-6PAHssetyour(fixed)emissionwavelengthto420nmforthesecondrunfortherest(2.
1)Why2runsThisisthepriceforahighsensitivity.
(A)fromamonetarypointofviewIwouldsayifyouhavetodoalotofruns-trytogetaexc.
/em.
switchabledevice:-)(B)fromachemometricalpointofviewIneverthelesssuggesttodo8runswithsettingsfrom(1)andtryemissionwavelengthfrom320nmto480nm(20nmsteps).
Thiswilltakeonedayornightandwillsolveyourprobleminthebestway(solvent,sensitivity,column,numberofPAHs).
(C)Beware-thisisnottrivial-youwillevenlosesomemoleculeswith2runsbecausePAHsalsohavedifferentemissionintensities.
Forfurtherreading:(Thesepublicationshaveallpicturesfromfluorescencespectraandlistedexcitationandemissionwavelengthsandwillalsolistsome"uncommon"PAHs-IwritethisbecausetherearemillionsofPAHpublications.
.
.
)*Investigationonsimultaneousanalysisofmulticomponentpolycyclicaromatichydrocarbonmixturesinwatersamples:asimplesynchronousfluorimetricmethod,Talanta,Volume55,Issue1,3August2001,Pages143-153DigambaraPatraandA.
K.
Mishra*Fluorescencespectroscopyofaromaticspeciesproducedinrichpremixedethyleneflames,Chemosphere,Volume42,Issues5-7,February2001,Pages835-841A.
Ciajolo,R.
Ragucci,B.
Apicella,R.
Barbella,M.
deJoannonandA.
Tregrossi*FishBiliaryPolycyclicAromaticHydrocarbonMetabolitesEstimatedbyFixed-WavelengthFluorescence:ComparisonwithHPLC-FluorescentDetectionEDITHL.
C.
LIN,SUSANM.
CORMIER,ANDJONIA.
TORSELLAECOTOXICOLOGYANDENVIRONMENTALSAFETY35,16–23(1996)*InvitedReviewPhotochemistryandPhotobiology,Vol.
70,Iss.
1,July1999ACompilationofPhysical,SpectroscopicandPhotophysicalPropertiesofPolycyclicAromaticHydrocarbonsRezaDabestani*andIliaN.
Ivanovhttp://www.
pol-us.
net/PAPHome/Vol70/pdfs/vol70iss1pp10-34.
pdf*Investigationonsimultaneousanalysisofmulticomponentpolycyclicaromatichydrocarbonmixturesinwatersamples:asimplesynchronousfluorimetricmethodTalanta55(2001)143–153DigambaraPatra,A.
K.
MishraWithkindregardsTobiasKindPS:TryalsotheNIST(Sander/Wise)"PolycyclicAromaticHydrocarbonStructureIndex"http://ois.
nist.
gov/pah/andtheJinnoLabPolycyclicAromaticHydrocarbons(PAHs)DataBasehttp://chrom.
tutms.
tut.
ac.
jp/JINNO/DATABASE/00database.
htmlandifyouwanttoseetheirniceKirschbaumbluetenfest(o-hanami)takehttp://chrom.
tutms.
tut.
ac.
jp/JINNO/Memory/memory_frame.
html.
.
.
ooopstheycuttedtheirlastpictures-hopetheyhadno"sakeexcess"-justkidding:-)Message2inthreadVon:GerdKlaassen(klaassen@coastweb.
de)Betrifft:Re:PAHanalysiswithfixedfluoemissionNewsgroups:sci.
chem.
analyticalViewthisarticleonlyDatum:2001-08-0923:22:45PSTTobiasKindwrote:>>DearGerd,>>>I'mtryingtosetupanHPLCmethodforanalysis>>ofpahinsoil.
Everythingisworkingfine,nowI>>wanttochangefromUVtofldetection.
Ihave>>aKratos980,whichallowsprogrammingoftheexcitation>>wavelength,butnottheemissionwavelength.
Allpublications>>youwanttotofindonlythe16priorityPAHsorextendedlist>>(1)>trytosettheexcitationwavelengthaccordingtotheirlambdamax.
>(similartotheirmaximumintheUV-spectra)-ifyouhaveastrong>"baselinejumping"duringwavelengthswitching-groupyour>molecules-like:>280nm-Naphthalene,Acenaphtylene,Acenaphthene,Fluorene>250nm-Phenanthrene,Anthracene>260nm-Fluoranthene,Pyrene>265nm-Benzo[a]anthracene,Chrysene>305nm-Benzo[b]fluoranthene,Benzo[k]fluoranthene,>Benzo[a]pyrene,Dibenz[a,h]anthracene,Benzo[g,h,i]perylene,>>Indeno[1,2,3-cd]pyrene>(2)>setyour(fixed)emissionwavelengthto335nmforthefirstrun>forthefirst5-6PAHs>setyour(fixed)emissionwavelengthto420nmforthesecondrun>fortherest>>(2.
1)Why2runsThisisthepriceforahighsensitivity.
>>(A)fromamonetarypointofviewIwouldsayifyouhaveto>doalotofruns-trytogetaexc.
/em.
switchabledevice:-)>>(B)fromachemometricalpointofviewIneverthelesssuggest>todo8runswithsettingsfrom(1)andtryemissionwavelength>from320nmto480nm(20nmsteps).
>Thiswilltakeonedayornightandwillsolveyourprobleminthebest>way>(solvent,sensitivity,column,numberofPAHs).
>>(C)Beware-thisisnottrivial-youwillevenlosesomemolecules>with2runsbecausePAHsalsohavedifferentemissionintensities.
>>Forfurtherreading:>(Thesepublicationshaveallpicturesfromfluorescencespectraand>listed>excitationandemissionwavelengthsandwillalsolistsome"uncommon">PAHs-IwritethisbecausetherearemillionsofPAHpublications.
.
.
)>>*Investigationonsimultaneousanalysisofmulticomponentpolycyclic>aromatichydrocarbonmixturesinwatersamples:asimplesynchronous>fluorimetricmethod,Talanta,Volume55,Issue1,3August2001,Pages>143-153>DigambaraPatraandA.
K.
Mishra>>*Fluorescencespectroscopyofaromaticspeciesproducedinrich>premixedethyleneflames,Chemosphere,Volume42,Issues5-7,>February2001,Pages835-841A.
Ciajolo,R.
Ragucci,B.
Apicella,>R.
Barbella,M.
deJoannonandA.
Tregrossi>>*FishBiliaryPolycyclicAromaticHydrocarbonMetabolitesEstimated>byFixed-WavelengthFluorescence:Comparison>withHPLC-FluorescentDetection>EDITHL.
C.
LIN,SUSANM.
CORMIER,ANDJONIA.
TORSELLA>ECOTOXICOLOGYANDENVIRONMENTALSAFETY35,16–23(1996)>>*InvitedReview>PhotochemistryandPhotobiology,Vol.
70,Iss.
1,July1999>ACompilationofPhysical,SpectroscopicandPhotophysicalPropertiesof>>PolycyclicAromaticHydrocarbons>RezaDabestani*andIliaN.
Ivanov>http://www.
pol-us.
net/PAPHome/Vol70/pdfs/vol70iss1pp10-34.
pdf>>*Investigationonsimultaneousanalysisofmulticomponent>polycyclicaromatichydrocarbonmixturesinwatersamples:>asimplesynchronousfluorimetricmethod>Talanta55(2001)143–153>DigambaraPatra,A.
K.
Mishra>>Withkindregards>TobiasKind>>PS:>TryalsotheNIST(Sander/Wise)>"PolycyclicAromaticHydrocarbonStructureIndex">http://ois.
nist.
gov/pah/>>and>theJinnoLabPolycyclicAromaticHydrocarbons(PAHs)DataBase>http://chrom.
tutms.
tut.
ac.
jp/JINNO/DATABASE/00database.
html>>andifyouwanttoseetheirniceKirschbaumbluetenfest(o-hanami)take>http://chrom.
tutms.
tut.
ac.
jp/JINNO/Memory/memory_frame.
html>>.
.
.
ooopstheycuttedtheirlastpictures-hopetheyhadno>"sakeexcess"-justkidding:-)Thanksalot!
Itrytofind"only"the16PAH's.
IusedUVdetectionbefore,whichrunsprettygood,butIrecentlygotausedFLdetectorandsoIthoughtIcanuseittoincreasesensitivity.
Anewoneisnotpossible.
Thestudentscan'tdotworunsofeachsample,soIhavetofindoutawaywithswitchingonlytheexwavelength.
ThegermanDINmethodsuggests365/470nm,butIfoundtheresultswerereallybad.
(MaybeIhavetouseaxenonlampinsteadoftheD2one,butIdon'thavethepowersupplyforit).
Bestresultsuptonowaresomethinglike270/340nmusingacut-offfilter(whichallowsdetectionofallemissionsaboveabout340nm.
)Thanksalsoforthelinks.
BTW-AgilenthasanicePAHhandbookinpdfavailablewithallspectraontheirhompepage.
Kindregards,GerdKlaassen2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheGroupssearchresult24for"tobiasKind"SearchResult24Von:TobiasKind(tk@theo.
uoe.
ufz.
de)Betrifft:Re:IdentifyingUnknownsUsingTSCA--->itsanugget!
Newsgroups:sci.
techniques.
mass-specView:(Thisistheonlyarticleinthisthread)|OriginalFormatDatum:2001-06-0814:05:14PST"Little,James"wrote:}WehavehadgoodsuccessusingtheTSCAInventory(listofchemical}substancesinuseintheUnitedStates).
WeemployeithertheMWorMF}obtainedbyLC-MSdata.
Formoreinformation,gotothesectiononNIST}Search:StandardPCApproach,andlookforTSCAlink.
.
.
.
snip.
.
.
snip:-)andnowtheimportantthing:}}"ALittleMassSpectrometryandSailing":}http://users.
chartertn.
net/slittleDearJames,Again-thankyouverymuch.
Detailedinstructions-itsreallyfun(=work)toreadallthenewthings.
IknowTSCAisnotCAS,butIfoundon-the-flysomeinterestingcompounds.
Agoodexampleforaformer"unknown"CASis:Benzene,1,1'-(2,2,2-trichloroethylidene)bis-Formula:C14H11Cl3MW:284CAS#:2971-22-4NIST#:NAItwasnotfoundbefore.
Butnowitsherein"myhouse".
Reallygoodtogetherwiththeisotopiccalculatorand/orHRGCMS.
Anothergoodexample:C16H35O2PS2:0hitsbefore-5hitsnow.
Butthere'sstilla"large"gap.
Ifyoulookatsomevery"problematic"PAH-structureslikeC21H14youwillonlyfindafewsubstancesinNISTandWileybutaround32inChemIDPluswithdetailedrecordsandtoxicologicalresearchsince30or40years.
OK,theyhaveallamolecularweightof266andspectraarenotverydifferent.
Butto"know"aboutitisimportant.
AgainIcangotothePolycyclicAromaticHydrocarbonStructureIndexfromNISThttp://ois.
nist.
gov/pah/andsearchforallthe252-PAHsandcannowcalulateandthinkaboutallpossibleisomers(252-1+15).
.
.
.
Butittakestime.
.
.
Butitsgoodtohavesomemoresubstancesnow:-)WithkindregardsTobiasKindPS:17831-67-3wasnotfound:-(PPS:AhhhitwasfoundinISPRAattheExistingChemicalsBureau(formerEINECS)http://ecb.
ei.
jrc.
it/existing-chemicals/2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheGroupssearchresult26for"tobiasKind"SearchResult26Von:TobiasKind(tk@theo.
uoe.
ufz.
de)Betrifft:FindingunknownsubstancesNewsgroups:sci.
techniques.
mass-specView:(Thisistheonlyarticleinthisthread)|OriginalFormatDatum:2001-01-0316:00:05PSTDearColleagues,findingunknown"known"substances(identifiedbyGC-MS)issometimeshorrible.
InmostcasescustomersofGC-MSserviceswantalittlebackgroundknowledgeabouttheidentifiedsubstance.
Costsfor24h-onlinedatabases(CA,WOS,STN)canexceedthecostofaGC-MSdevicebyafactorof10.
Again,allthefollowinglinksmaybewellknown,therefore-->towhomitmayconcern.
IsupposeyouidentifiedasubstancemanuallyoryouhaveaproposalbyNISTorWileydatabases.
AsanarbitraryexampleItakeCAS:[205-43-6]-Benzo(b)naphtho(1,2-d)thiophene.
Youhavetofindretentiondata(boilingpoint),toxicity,andsourceandstandards.
(andyouhavenomoney)(1)*****49hits(bytoxline//SIS//NLM)http://chem.
sis.
nlm.
nih.
gov/chemidplus/Thepeopleattoxlineshouldwinaprizeforcleverness-theyhavedozensofCASnumbers.
Especiallymanyoldchromatographyabstracts(itsaneldorado).
Don'tforgettocheckmedline.
AndinthenearfutureothercleverpeoplewilllinkthewholedatabasestoNISTanWiley.
.
.
:-)(2)*****0usefulllinks(bychemfinder)http://www.
chemfinder.
camsoft.
com/Don'twonder-inthiscaseChemfinderfoundnothing-butthisistheNUMBERONEifyouwanttofindanythingaboutasubstance.
Everwonderedwhat"grasshopperketone"isTryit!
Orfindoutallthefeaturesofchemfinder-usingasubstancelikelindane.
(peopleatchemfinderalsoshouldwinaprize)TheylinktoNISTChemistryWebBookandECRPhysprop(andmanymanyotherdatabases).
(3)*****3hits(CAS),19hitsname(bygoogle)http://www.
google.
comForgetallothersearchengines,googleisdoublesized(1,4E9pages)andtrulyattimethebiggestinternet-engine.
Usethecachefunction-eveniftheothersideisoffline,youcanreadthepage,becausegooglehasacarboncopy!
Remember,stemming(usingwildcards*)isnotallowed,andnophoneticsearch.
.
.
(4)***10-14hits(byBeilstein)http://www.
chemweb.
com/databases/beilsteinThisisthefreeBeilsteinabstractservicebychemweb(youcanjoinforfree).
.
.
.
andifyouarealuckysubscriber(sorry)(5)***4hits(bysciencedirect)www.
sciencedirect.
comtogetherwiththe(germanbased)documentdeliveryserviceSUBITOIknowthattherearealotmoreofservices,databases,metaengines,full-textlibraries,butIthinkthatthesearethemostusefulfreeservicesonecanusewithoutprofessionalhelp.
WithkindregardsTobiasKindPS:Ifsomeonefindsmore(useful)hitswith4otherfreeserviceshe/shewillalsowinaprice:-)2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheViewwithframesSortiertnachAntwortSortiertnachDatumAlleBeitrgedesDiskussionsthemas"AuthenticTXIB"Message1inthreadVon:JensGlastrup(jens.
glastrup@natmus.
dk)Betrifft:AuthenticTXIBNewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2000-12-1505:50:06PSTDearcolleaquesCouldanyoneprovidemewithafewmg'sofacomponentnamedTXIB,CAS#:74381-40-1ThankyouverymuchinadvanceJensGlastrupTheNationalMuseumofDenmarkDept.
ofConservationBrede,PostBox260DK2800LyngbyDenmarkMessage2inthreadVon:TobiasKind(tk@theo.
uoe.
ufz.
de)Betrifft:Re:AuthenticTXIBNewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2000-12-1511:45:18PSTJensGlastrupwrote:}Dearcolleaques}Couldanyoneprovidemewithafewmg'sofacomponentnamedTXIB,CAS}#:74381-40-1}ThankyouverymuchinadvanceDearDr.
Glastrup,Iwonderwhereyougotthisnumber.
TXIB(Kodaflex)isabrandfromEastman.
AndTXIBis2,2,4-Trimethyl-1,3-pentanedioldiisobutyrate(CAS#:6846-50-0)http://www.
eastman.
com/Brands/TXIB/OnlinePub.
asphttp://www.
eastman.
com/Productfiles/Prod0197.
htmIfyoutookthisfromNIST-maybeyoucancontactthegroupofProf.
Hites(contributor).
http://www.
indiana.
edu/~hiteslab/Ithink-asamulti(million)tonproductTXIBcouldbecontaminatedwithPropanoicacid,2-methyl-,1-(1,1-dimethylethyl)-2-methyl-1,3-propanediylester(CAS#:74381-40-1).
(Andeven2,4,4-trimethyl-1,3-pentanediolisveryrare)Butthisismyopinion(notveryfied)andtherearemanyotherways.
ButmaybeyoucancontactEastman.
(6846-50-0andthecorrespondingdiolsarealsoproducedbyothercompanies.
)WitghkindregardsTobiasKind2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheViewwithframesSortiertnachAntwortSortiertnachDatumAlleBeitrgedesDiskussionsthemas"FinniganITDSsoftware"Message1inthreadVon:Dr.
Dickie(dr_dickie@my-deja.
com)Betrifft:FinniganITDSsoftwareNewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2000-08-2908:45:40PSTIhaveaPerkin-ElmerITD(reallyaFinniganITDwithaPerkin-Elmer8420GC)andIamrunningtheFinniganITDSversion4.
10software.
Sincethissoftwareisnolongersupported(theFinniganwebpageliststhissoftwareaobsolete)Iwaswonderingifanyonehadup-datedversionsofthissoftwareandorlibrariesforthissoftwarethatImightbeabletogetacopyof.
Weusethisinstrumentforinstrumentalanalyticalchemistrylabandbettersoftwareandlibrarysearchingcapabilitieswouldallowforbetter(morerealworld)labs.
Iwouldassumethatthisisnotconsideredillegalsincethesoftwareisobsoleteandnolongersupported.
YesIknowthatseveralcompaniesmakespecialsoftwarethatcanbeusedtoconverttheITDSintochemstation-typechromatagrams,butourbudgetforthisinstrumentiswhateverIhappentohaveinmypocketatthemoment.
Thanksinadvance.
--Dr.
Dickie"Theimportantthingisnottostopquestioning.
Curiosityhasitsownreasonforexisting.
"A.
EinsteinSentviaDeja.
comhttp://www.
deja.
com/Beforeyoubuy.
Message2inthreadVon:TobiasKind(kind@wwwserv.
rz.
uni-leipzig.
de)Betrifft:Re:FinniganITDSsoftwareNewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2000-08-2912:51:23PST"Dr.
Dickie"wrote:}IhaveaPerkin-ElmerITD(reallyaFinniganITDwithaPerkin-Elmer}8420GC)andIamrunningtheFinniganITDSversion4.
10software.
Since}.
.
.
.
.
snip.
.
.
.
}Iwouldassumethatthisisnotconsideredillegalsincethesoftwareis}obsoleteandnolongersupported.
}YesIknowthatseveralcompaniesmakespecialsoftwarethatcanbeused}toconverttheITDSintochemstation-typechromatagrams,butourbudget}forthisinstrumentiswhateverIhappentohaveinmypocketatthe}moment.
}.
.
.
snipHi,youcanuseAMDISfromNIST-itworkswithIDTSandITS40files(remembertochooseFinniganIDTSformtheAnalyzeSettings)Itsreallypowerfullandyoucandownloada32-bitversionfromNISTandahandbookandlibraryconversion.
.
.
(followingareview:-)http://wwwstud.
rz.
uni-leipzig.
de/~che94beq/amdis.
htmOryoucanuseWSearchfromFrankAntolasic(butmaybeonlyITS40)http://minyos.
its.
rmit.
edu.
au/~rcmfa/search.
htmAssumingyouhaveachemstation-youcanexportspectrafromAMDIStoyourNIST-library.
KindregardsTobiasPS:Assumingyouhaveaquarterinyourpocket:-)Message3inthreadVon:MCGuy(ktreier@fuse.
net)Betrifft:Re:FinniganITDSsoftwareNewsgroups:sci.
techniques.
mass-specViewthisarticleonlyDatum:2000-08-3113:02:43PSTWeprovideanupgradedversionofITDS4.
1softwarewhichprovidesthefollowingenhancements:1)AbilitytorunonPentiumandPentiumIIclassmachines2)AbilitytosupportHardDrivepartitionsnetWealsoprovideITDSdataformatconverters:DAT2XML(ITDSDATformattoXML)DAT2TXT(ITDSDATformattodelimitedASCIIforimporttoExcel)DAT2MS(ITDSDATformattoMagnumMSformat)$49/ea(writtenin100%Java,willrunonWindows,Solaris,Linux,etc)Dr.
Dickiewroteinmessagenews:8ogli1$mkp$1@news-int.
gatech.
edu.
.
.
}IhaveaPerkin-ElmerITD(reallyaFinniganITDwithaPerkin-Elmer}8420GC)andIamrunningtheFinniganITDSversion4.
10software.
Since}thissoftwareisnolongersupported(theFinniganwebpageliststhis}softwareaobsolete)Iwaswonderingifanyonehadup-datedversionsof}thissoftwareandorlibrariesforthissoftwarethatImightbeableto}getacopyof.
Weusethisinstrumentforinstrumentalanalytical}chemistrylabandbettersoftwareandlibrarysearchingcapabilities}wouldallowforbetter(morerealworld)labs.
}Iwouldassumethatthisisnotconsideredillegalsincethesoftwareis}obsoleteandnolongersupported.
}YesIknowthatseveralcompaniesmakespecialsoftwarethatcanbeused}toconverttheITDSintochemstation-typechromatagrams,butourbudget}forthisinstrumentiswhateverIhappentohaveinmypocketatthe}moment.
}Thanksinadvance.
}}--}Dr.
Dickie}"Theimportantthingisnottostopquestioning.
}Curiosityhasitsownreasonforexisting.
"}A.
Einstein}}}SentviaDeja.
comhttp://www.
deja.
com/}Beforeyoubuy.
}}2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
amdis.
net-AlleRechtevorbehalten.
GroupsErweiterteGroups-SucheGroupssearchresult18for"TobiasKind"SearchResult18Von:TobiasKind(kind@rziris.
rz.
uni-leipzig.
de)Betrifft:Re:silanizingglassinjectorinlets(+++bargain)Newsgroups:sci.
techniques.
mass-specView:(Thisistheonlyarticleinthisthread)|OriginalFormatDatum:2001-01-1109:31:04PSTDearMr.
Kitchen,}Whatistheprocessforsilanizationofinjectorinletglasswareinside}ofinjectorsleeves.
Wecurrentlyusesplitinletsandbuynewones}althoughwewouldliketostartcleaningourown.
Thanks.
Answer:(c)AlltechAlluntreatedglasssurfacescontain–OHorsilanolgroups.
ThesegroupsinteractwithmostcompoundsthatareinjectedintoyourGC.
Theinteractionusuallytakestheformoftailingpeaks(reversibleadsorption)orirreversibleadsorptionofthecompound,bothofwhichmakequantitationdifficult.
However,youhaveseveraloptionstocounteractthisproblem.
Youcaneitherbuydeactivatedlinersordeactivatethelinersyourself.
Todeactivatetheliner,youmustfirstprepareitforsilylation.
Rinsethenewlinerwithyoursamplesolventtoremoveanymanufacturingresiduesthatmightinterferewiththisprocess.
Thelinermustthenbedehydrated.
Silylationreagentspreferentiallyreactwithsmallpolarcompoundssuchaswater,alcohols,andamines,sothesecompoundsmustberemovedbeforebeginningthesilylationprocess.
Todehydratethelinerplaceitinanovenandheatitat180°Cfor1hour.
Cooltheoventoapproximately50°Candimmediatelyplacethelinerina5%solutionofdimethyldichlorosilane(DMDCS)preferablyintoluene,butmethylenechlorideandpentanewillalsowork.
PlaceapieceoflaboratorystretchfilmsuchasSaranWraporDuraSealoverthereactionvessel.
Soakthelinerinthe5%DMDCSsolutionfor10minutes.
UsecautionwhenremovingthelinerfromthereactionvesselbecauseanhydroushydrochloricacidisformedduringthisreactionasdemonstratedbyFigure1.
Duetotheirvolatileandflammablenature,silylatingreagents(andtheirsolventsinsomecases)shouldbekeptawayfromopenflamesandsourcesofheatandshouldbehandledonlyinahood.
ThelinershouldberinsedwiththesamesolventusedintheDMDCSsolutionandthensoakedinmethanolfor10minutes.
Onceagaincoverthereactionvesselwithlaboratorystretchfilm.
ThissteptakesthereactiontocompletionandResidualreagent,ifleftontheliner,willoftenmimiccolumnbleedwhichcouldrequireseveralhourstostabilize.
Thelinershouldthenberemovedfromthemethanolandallowedtoairdry.
Oncedry,thelineristhoroughlydeactivatedandreadyforuse.
Donotstoreopenedsolutionsorleavecoveredforlongperiodsoftime.
Alltechhascreatedanewdeactivationkitspecificallydesignedfordeactivatinginjectionportliners.
Thekitcomeswith4x10mLampulesof5%dimethyl-dichlorosilane(DMDCS)solution,apairoftweezersforeasylinerhandling,fourtesttubeswhichactasthereactionvessel,anddetailedinstructions.
ThiskitincludesenoughDMDCStodeactivatefourinjectionportliners.
ThisiswastakenfromAlltechcatalog:"SpecialistsinChromatography"DeactivationKit18107$33.
00http://www.
alltechweb.
com/literature/brochure/363p7.
pdforhttp://www.
alltechweb.
com/searchmain.
asp(searchforDMDCS-useAdobeAcrobatreaderforreadingPDFfiles)WithkindregardsTobiasKindPS:OK-herecomesthebargainbasement:Additionallytomypreviouspost:Findingunknownsubstances(stuff,junk,everything)Iaddanotherusefulservice:The"SearchAdobePDFOnline"Inmostcasesyoucaninstantlyread"PDF-files"andyouwillfindexclusivedocumentswhicharenotcoveredbyothersearchservices!
http://searchpdf.
adobe.
com/Enter:silylationlinerdmdcsIfthelinkscontainnousefullinformation-try"morelikethisdocument"(.
.
.
theresagap-Iwalkedmanuallytoalltechweb.
.
.
)PPS:Sorry-J.
ThrockWatson:-)2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
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GroupsErweiterteGroups-SucheGroupssearchresult3for"TobiasKind"SearchResult3Von:TobiasKind(tk2002deja@amdis.
net)Betrifft:Re:AdviceonHPLCsoftwareNewsgroups:sci.
chem.
analyticalView:CompleteThread(2articles)|OriginalFormatDatum:2002-04-1704:23:46PST"F.
M.
S.
"wroteinmessagenews:.
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>HithereIneedsomeadviceonHPLCsoftware.
Idonotneedthenamesofthe>software.
Iamlookingmoreforfeatures.
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snipsnipDearFred,dependsonyourdetectorsandyourtasks.
IfyouworkwithMSorDAD(Diode-Array-Detector)orfullscanfluorescence(multi-wavelengthdetection)whereyoucangetadditional*spectral*information,youneedsomemorefeatures.
Ifyouworkonlywitharawpeak(retention,height)likeUVorELSD(Evaporativelightscatteringdetector)youneedsomebasicfeatures.
Iassumebasicfunctions(manualpeakintegration)areimplemented.
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Somepointsfrommydeveloperdatabase:*softwareshould*easily*integrateotherdevices.
Importantbecauseifyoudoa"trickyresearch"youneeddifferentdevices,noproducerhasallexcellentdetectors,pumps,autosamplersetc.
pp.
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*softwareshouldhaveaninternalmacrolanguage.
ifyouworkwithstandardGLPyoudonotneedit.
*softwareshouldhavea"peakmarker"or"post-it".
mostimportantfunction,oftenforgotten,peoplefightwithprintouts*softwareshouldhaveexportfunctionsfor*all*data.
-maybeIhaveanothersoftwareforinterpretation-willsavedatainotherformats(netCDF)-wantanice*vector*graphic*softwareshouldhavetoolsforbatchprocessing.
don'tliketowrite1000rowsmanually*softwareshouldhaveoverlay/comparefunctions.
notonlyagraphicversion-butifyouhaveaspectroscopicinformationalsobasedonlockingthesamepeaksondifferentchromatograms*softwareshouldexportalldatatoexcel:-(.
afterintegrating,batchingetc.
thisisamust*softwareshouldusespectroscopicfunctions.
ifyouhaveUV-DAD,scanningfluoorMS-pleaselookatasoftwarewhichhandlesonlythisdata.
RememberallthefeaturesandcomebacktoyourHPLCsoftware.
Nice3-Dgraphicsarefunnybutdon'thelpus.
Buta*nicepeakpurityfunctionora*peakdeconvolutionforUV/fluo/MSdataora*spectrainterpretationforUV-VISdataorfluodata(!
)*librarymanagerforUV,fluorescencedata*funnyenoughthosedevicevendorsacquiredmillionsofchromatogramsbutneversavedtheUV-VISorfluorescencespectraforhugesolventcorrectedlibraries.
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hahaahaapoorusersouls.
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*softwareshouldautomaticcorrectdriftsfrommulti-detectorsystems.
*softwareshouldhaveaninbuiltHPLCtroubleshooter.
peakhastailing,peakhasfronting,nosignalwhichsolventtouseEasyexampleofasimpledecisiontreesoftware*softwareshouldhaveaintegratedpKa,pH,logPunit.
mostseparationproblemswithbasic/acidicsubstancesareproblemoffalsesolvent/pHconditions*mayhelpyouin"automatedmethodmethoddevelopment".
multiplerunsforbestpeakseparation*listgoeson.
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WithkindregardsTobiasKindwww.
amdis.
netkeywords:waters,agilent,shimadzu,beckman,pharmacia,kontron,hitachi,dionex,gynkotek,knauer,kratos,linaer,perkinelmer,signal,varianPS:Normallysoftwareproducersdon'treadnewsgroupsTheyare"inbusiness".
ThereforeI'veneverseensuchasoftware.
Butoneshouldsaythattheusersaccepttosufferfrom(all)sillysoftwareandinmostcases"drainthecupofsorrowtothedregs"untilthey(never)wakeup.
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PPS:countingreplies.
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tendingtosifr(0):-)Postafollow-uptothismessage2002Google[Home][WhatisAMDIS][People][Chemometrics][External][SiteMap][About]2002TobiasKind-www.
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