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dc.contributor.authorNavarro-Reig, Meritxelles_ES
dc.contributor.authorJaumot, Joaquimes_ES
dc.contributor.authorVan Beek, Teris Andrées_ES
dc.contributor.authorVivó-Truyols, Gabrieles_ES
dc.contributor.authorTauler, Romàes_ES
dc.date.accessioned2017-03-13T09:01:06Z-
dc.date.available2017-03-13T09:01:06Z-
dc.date.issued2016-11-01-
dc.identifier.citationTalanta - the International Journal of Pure and Applied Analyt Chemistry Volume 160 (1): 624-635 (2016)es_ES
dc.identifier.urihttp://hdl.handle.net/10261/146581-
dc.description.abstractComprehensive hyphenated two-dimensional liquid chromatography mass spectrometry (LC×LC-MS) is a very powerful analytical tool achieving high throughput resolution of highly complex natural samples. However, even using this approach there is still the possibility of not resolving some of the analytes of interest. For instance, triacylglycerols (TAGs) structural isomers in oil samples are extremely difficult to separate chromatographically due to their very similar structure and chemical properties. Traditional approaches based on current vendor chromatographic software cannot distinguish these isomers from their different mass spectral features. In this work, a chemometric approach is proposed to solve this problem. First, the experimental LC×LC-MS data structure is discussed, and results achieved by different methods based on the fulfilment of the trilinear model are compared. Then, the step-by-step resolution and identification of strongly coeluted compounds from different examples of triacylglycerols (TAGs) structural isomers in corn oil samples are described. As a conclusion, the separation power of two-dimensional chromatography can be significantly improved when it is combined with the multivariate curve resolution method. © 2016 Elsevier B.V.es_ES
dc.description.sponsorshipThe research leading to these results has received funding from the European Research Council under the European Union's Seventh Framework Programme (FP/2007-2013) / ERC Grant Agreement n. 320737. Also, recognition from the Catalan government (grant 2014 SGR 1106) is acknowledged.es_ES
dc.language.isoenges_ES
dc.publisherElsevieres_ES
dc.relationinfo:eu-repo/grantAgreement/EC/FP7/320737es_ES
dc.relation.isversionofPostprintes_ES
dc.rightsclosedAccesses_ES
dc.subjectLC×LC-MSes_ES
dc.subjectMCR-ALSes_ES
dc.subjectPARAFACes_ES
dc.subjectStructural isomerses_ES
dc.subjectTriacylglycerolses_ES
dc.subjectTrilinearityes_ES
dc.titleChemometric analysis of comprehensive LC×LC-MS data: Resolution of triacylglycerol structural isomers in corn oiles_ES
dc.typeartículoes_ES
dc.identifier.doi10.1016/j.talanta.2016.08.005-
dc.description.peerreviewedPeer reviewedes_ES
dc.relation.publisherversion10.1016/j.talanta.2016.08.005es_ES
dc.embargo.terms2018-11-02es_ES
dc.contributor.funderEuropean Research Counciles_ES
dc.relation.csices_ES
oprm.item.hasRevisionno ko 0 false*
dc.identifier.funderhttp://dx.doi.org/10.13039/501100000781es_ES
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