Collision cross section prediction of deprotonated phenolics in a travelling-wave ion mobility spectrometer using molecular descriptors and chemometrics

Analytica Chimica Acta

Volumn 924, Issue , 2016, Pages 68-76

  Gonzales, Gerard Bryan ^a   Smagghe, Guy ^a   Coelus, Sofie ^a   Adriaenssens, Dieter ^a   De Winter, Karel ^a   Desmet, Tom ^a   Raes, Katleen ^a   Van Camp, John ^a  

^a GHENT UNIVERSITY   (Belgium)

Author keywords

Chemometrics; Collision cross section prediction; Flavonoids; Ion mobility; Mass spectrometry; Phenolics

Indexed keywords

FLAVONOIDS; IONS; LEAST SQUARES APPROXIMATIONS; LINEAR REGRESSION; MASS SPECTROMETRY; METABOLITES; PRINCIPAL COMPONENT ANALYSIS; REGRESSION ANALYSIS; SPECTROMETRY;

CHEMOMETRICS; COLLISION CROSS SECTIONS; ION MOBILITY; METABOLITE IDENTIFICATION; PARTIAL CHARGE DISTRIBUTION; PARTIAL LEAST SQUARES REGRESSION; PHENOLICS; STEPWISE MULTIPLE LINEAR REGRESSION;

ION MOBILITY SPECTROMETERS;

APIGENIN; AURANTIIN; BENZOIC ACID; CATECHIN; CHLOROGENIC ACID; COUMARIC ACID; ELLAGIC ACID; EPICATECHIN; ESCULETIN; EUGENOL; FERULIC ACID; FISETIN; GALLIC ACID; GALLIC ACID PROPYL ESTER; GENTISIC ACID; HESPERETIN; HESPERIDIN; HOMOVANILLIC ACID; ISORHAMNETIN; LUTEOLIN; PHENOL DERIVATIVE; PHLORETIN; PHLORIZIN; PINORESINOL; QUERCETIN; RUTOSIDE; SINAPIC ACID; VANILLIC ACID;

ARTICLE; CALCULATION; CHEMICAL PARAMETERS; CHEMOMETRICS; COLLISION CROSS SECTION; CONFORMATION; ION MOBILITY SPECTROMETRY; METABOLITE; MULTIPLE LINEAR REGRESSION ANALYSIS; PARTIAL LEAST SQUARES REGRESSION; PREDICTION; PRINCIPAL COMPONENT ANALYSIS; PRIORITY JOURNAL; SPECTROMETER; TRAVELLING WAVE ION MOBILITY SPECTROMETER; VALIDATION PROCESS;

EID: 84992312309     PISSN: 00032670     EISSN: 18734324     Source Type: Journal    
DOI: 10.1016/j.aca.2016.04.020     Document Type: Article

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