ASMS 2021: USING COLLISION CROSS SECTION PREDICTIONS TO SUPPORT CHARACTERISATION OF UNKNOWNSPosters | 2021 | WatersInstrumentationIon Mobility, LC/TOF, LC/HRMS, LC/MS, LC/MS/MSManufacturerWatersKey wordsccs, matches, characterisation, octabenzone, plausible, predictions, matching, observed, product, putative, ims, downgraded, plausibly, databases, input, unknowns, basis, describe, probabilistically, ccsondemand, likely, salicylamide, cross, characterised, ion, section, oatof, match, citations, model, rejected, derive, afford, which, vion, collision, ranked, support, silico, likelihood, machine, learning, value, using, very, investigations, represented, fits, biomarker, prediction
Similar PDF
ION MOBILITY-ENABLED LC-HRMS FOR THE ANALYSIS OF POLLUTANTS IN INDOOR DUST: IDENTIFICATION AND PREDICTIVE CAPABILITIES
2020|Waters|Posters
ION MOBILITY-ENABLED LC-HRMS FOR THE ANALYSIS OF POLLUTANTS IN INDOOR DUST:IDENTIFICATION AND PREDICTIVE CAPABILITIESAuthors: Lauren Mullin1,2, Robert A. DiLorenzo3, Karl Jobst4, Robert Plumb1, Eric J. Reiner5, Leo W.Y. Yeung2, Ingrid Ericson Jogsten2Affiliations: 1. Waters Corporation, Milford, MA, USA; 2. Örebro...
Key words
ccs, ccstbbpa, tbbpavalues, valuesccsobs, ccsobsmobility, mobilityacetominophen, acetominophendust, dustacquisitions, acquisitionsxenobiotic, xenobioticcdp, cdpidentifications, identificationspredictive, predictivepfbs, pfbstcep, tcepcarbendazim
mzLogic Data Analysis Algorithm - Accelerate small-molecule unknown identification
2019|Thermo Fischer Scientific|Technical notes
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, unknownmzcloud, mzcloudstructures, structuresfingerprinting, fingerprintingputative, putativeannotated, annotatedfrontier, frontierdata, datahow, howpublicly, publiclyonline
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, pcdlspectra, spectraagilent, agilentunknown, unknownprespiked, prespikedsuspect, suspectidentification, identificationwere, weretargeted, targetedcompound, compoundscreening, screeningfragment
Investigation and Performance Evaluation of a Research Prototype Tool for CCS Prediction
2020|Waters|Applications
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, ccsondemandvalues, valuestool, toolpublic, publicdeviations, deviationsevaluation, evaluationion, iontools, toolsaccuracy, accuracyqualitative, qualitativepredictions, predictionschlorsulfuron, chlorsulfuronmobility