Direct sampling tandem mass spectrometry (MS/MS) and multiway calibration for isomer quantitation

dc.creatorZampronio, CG
dc.creatorGurden, SP
dc.creatorMoraes, LAB
dc.creatorEberlin, MN
dc.creatorSmilde, AK
dc.creatorPoppi, RJ
dc.date2002
dc.date2014-11-17T13:35:28Z
dc.date2015-11-26T16:43:31Z
dc.date2014-11-17T13:35:28Z
dc.date2015-11-26T16:43:31Z
dc.date.accessioned2018-03-28T23:28:32Z
dc.date.available2018-03-28T23:28:32Z
dc.identifierAnalyst. Royal Soc Chemistry, v. 127, n. 8, n. 1054, n. 1060, 2002.
dc.identifier0003-2654
dc.identifierWOS:000177201900009
dc.identifier10.1039/b202948k
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/79601
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/79601
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/79601
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1273610
dc.descriptionDirect sampling tandem mass spectrometry (MS/MS) was used for the quantitation of mixtures of the isomers 2-, 3- and 4-ethyl pyridine. The similarity between the analytes and the second-order nature of MS/MS data require the use of multivariate calibration techniques capable of handling multiway data. Multilinear PLS (N-PLS) was applied here, as well as the alternative technique of unfolding the data and using standard two-way PLS. Particular attention was paid to the optimal type of spectral preprocessing. Due to the presence of heteroscedastic noise the logarithmic transform of the spectra prior to calibration gives the best results. Predictions errors of the order of 10-15% were obtained, which compare well with other results found in the literature.
dc.description127
dc.description8
dc.description1054
dc.description1060
dc.languageen
dc.publisherRoyal Soc Chemistry
dc.publisherCambridge
dc.publisherInglaterra
dc.relationAnalyst
dc.relationAnalyst
dc.rightsaberto
dc.sourceWeb of Science
dc.subjectVolatile Organic-compounds
dc.subjectLeast-squares Regression
dc.subjectHeteroscedastic Noise
dc.subject2nd-order Calibration
dc.subjectAqueous-solution
dc.subjectWater
dc.subjectPls
dc.subjectHydrocarbons
dc.subjectSelection
dc.subjectTutorial
dc.titleDirect sampling tandem mass spectrometry (MS/MS) and multiway calibration for isomer quantitation
dc.typeArtículos de revistas


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