ASMS 2021: USING COLLISION CROSS SECTION PREDICTIONS TO SUPPORT CHARACTERISATION OF UNKNOWNS | LabRulez LCMS
 

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SMART NOTEmzLogic Data Analysis AlgorithmAccelerate small-molecule unknown identificationWhen there is no spectral library match for your small-moleculeunknown compound, how can you use your data to confidentlyassign a structure?Many small-molecule analyses, from metabolism studies and drug analyteanalysis, to food and environmental...
Key words
fragmentation, fragmentationmzlogic, mzlogicsubstructure, substructureranked, rankedunknown, unknownstructures, structuresmzcloud, mzcloudfingerprinting, fingerprintingputative, putativeannotated, annotatedfrontier, frontierhow, howpublicly, publiclydata, dataonline
LC/Q-TOF Workflows forComprehensive MicropollutantAnalysisTargeted Quantification, Suspect Screening, andUnknown Compound IdentificationApplication NoteEnvironmentalAuthorsAbstractChristoph Moschet andThis application note presents three complementary LC/Q-TOF workflowsThomas M. Youngdesigned to provide comprehensive analysis of micropollutants in surface waters:Department of Civil and• Targeted quantificationEnvironmental Engineering,University of California,Davis, CA,...
Key words
tps, tpstof, tofplausible, plausiblepcdl, pcdlagilent, agilentspectra, spectraunknown, unknownprespiked, prespikedsuspect, suspectidentification, identificationcompound, compoundwere, weretargeted, targetedscreening, screeningcompounds
Application NoteInvestigation and Performance Evaluation ofa Research Prototype Tool for CCSPredictionYu Yanling, Hans Vissers, Kate YuWaters CorporationThis is an Application Brief and does not contain a detailed Experimental section. AbstractThis application brief demonstrates the CCS values of hundreds of pesticide compounds...
Key words
ccs, ccsprediction, predictionccsondemand, ccsondemandtool, toolvalues, valuespublic, publicdeviations, deviationsevaluation, evaluationion, iontools, toolsqualitative, qualitativechlorsulfuron, chlorsulfuronaccuracy, accuracymobility, mobilitypredictions
Application NoteUse of Predicted Versus Measured CCSValues from Different Instrument Platforms,and Isomer Separation on the SELECTSERIES Cyclic IMSDavid Higton, Christian Lanshoeft, Frederic Lozac'hWaters Corporation, Novartis Pharma AGAbstractBiotransformation activities require the comparison of metabolites across species and studies. In general,chromatographic retention...
Key words
cyclic, cyclicims, imsselect, selectseries, seriesmetabolites, metabolitesccs, ccsmobility, mobilityisomeric, isomericidentical, identicalvalues, valuesstructural, structuralseparation, separationion, ionelucidation, elucidationspectral
 

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SMART NOTEmzLogic Data Analysis AlgorithmAccelerate small-molecule unknown identificationWhen there is no spectral library match for your small-moleculeunknown compound, how can you use your data to confidentlyassign a structure?Many small-molecule analyses, from metabolism studies and drug analyteanalysis, to food and environmental...
Key words
fragmentation, fragmentationmzlogic, mzlogicsubstructure, substructureranked, rankedunknown, unknownstructures, structuresmzcloud, mzcloudfingerprinting, fingerprintingputative, putativeannotated, annotatedfrontier, frontierhow, howpublicly, publiclydata, dataonline
LC/Q-TOF Workflows forComprehensive MicropollutantAnalysisTargeted Quantification, Suspect Screening, andUnknown Compound IdentificationApplication NoteEnvironmentalAuthorsAbstractChristoph Moschet andThis application note presents three complementary LC/Q-TOF workflowsThomas M. Youngdesigned to provide comprehensive analysis of micropollutants in surface waters:Department of Civil and• Targeted quantificationEnvironmental Engineering,University of California,Davis, CA,...
Key words
tps, tpstof, tofplausible, plausiblepcdl, pcdlagilent, agilentspectra, spectraunknown, unknownprespiked, prespikedsuspect, suspectidentification, identificationcompound, compoundwere, weretargeted, targetedscreening, screeningcompounds
Application NoteInvestigation and Performance Evaluation ofa Research Prototype Tool for CCSPredictionYu Yanling, Hans Vissers, Kate YuWaters CorporationThis is an Application Brief and does not contain a detailed Experimental section. AbstractThis application brief demonstrates the CCS values of hundreds of pesticide compounds...
Key words
ccs, ccsprediction, predictionccsondemand, ccsondemandtool, toolvalues, valuespublic, publicdeviations, deviationsevaluation, evaluationion, iontools, toolsqualitative, qualitativechlorsulfuron, chlorsulfuronaccuracy, accuracymobility, mobilitypredictions
Application NoteUse of Predicted Versus Measured CCSValues from Different Instrument Platforms,and Isomer Separation on the SELECTSERIES Cyclic IMSDavid Higton, Christian Lanshoeft, Frederic Lozac'hWaters Corporation, Novartis Pharma AGAbstractBiotransformation activities require the comparison of metabolites across species and studies. In general,chromatographic retention...
Key words
cyclic, cyclicims, imsselect, selectseries, seriesmetabolites, metabolitesccs, ccsmobility, mobilityisomeric, isomericidentical, identicalvalues, valuesstructural, structuralseparation, separationion, ionelucidation, elucidationspectral
 

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