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, product, observed, putative, ims, downgraded, unknowns, databases, input, plausibly, basis, describe, probabilistically, likely, ccsondemand, salicylamide, cross, section, ion, oatof, match, characterised, model, citations, rejected, afford, which, derive, vion, collision, ranked, support, silico, likelihood, machine, learning, value, very, using, fits, investigations, represented, biomarker, prediction
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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...
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fragmentation, fragmentationmzlogic, mzlogicsubstructure, substructureranked, rankedunknown, unknownstructures, structuresmzcloud, mzcloudfingerprinting, fingerprintingputative, putativeannotated, annotatedfrontier, frontierhow, howdata, datapublicly, publiclyonline
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Investigation and Performance Evaluation of a Research Prototype Tool for CCS Prediction
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cyclic, cyclicims, imsselect, selectseries, seriesmetabolites, metabolitesccs, ccsmobility, mobilityisomeric, isomericidentical, identicalvalues, valuesstructural, structuralseparation, separationspectral, spectralion, ionhigton