Chemometric analysis of comprehensive LC×LC-MS data: Resolution of triacylglycerol structural isomers in corn oil

Meritxell Navarro-Reig, Joaquim Jaumot, Teris A. van Beek, Gabriel Vivó-Truyols, Romà Tauler

Research output: Contribution to journalArticleAcademicpeer-review

7 Citations (Scopus)

Abstract

Comprehensive 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.

LanguageEnglish
Pages624-635
JournalTalanta
Volume160
DOIs
Publication statusPublished - 2016

Fingerprint

Corn Oil
Isomers
Triglycerides
Liquid Chromatography
Chromatography
Mass Spectrometry
Oils
Software
Liquid chromatography
Chemical properties
Mass spectrometry
Data structures
Throughput

Keywords

  • LC×LC-MS
  • MCR-ALS
  • PARAFAC
  • Structural isomers
  • Triacylglycerols
  • Trilinearity

Cite this

Navarro-Reig, Meritxell ; Jaumot, Joaquim ; van Beek, Teris A. ; Vivó-Truyols, Gabriel ; Tauler, Romà. / Chemometric analysis of comprehensive LC×LC-MS data : Resolution of triacylglycerol structural isomers in corn oil. In: Talanta. 2016 ; Vol. 160. pp. 624-635.
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Chemometric analysis of comprehensive LC×LC-MS data : Resolution of triacylglycerol structural isomers in corn oil. / Navarro-Reig, Meritxell; Jaumot, Joaquim; van Beek, Teris A.; Vivó-Truyols, Gabriel; Tauler, Romà.

In: Talanta, Vol. 160, 2016, p. 624-635.

Research output: Contribution to journalArticleAcademicpeer-review

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