Staff Publications

Staff Publications

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    'Staff publications' is the digital repository of Wageningen University & Research

    'Staff publications' contains references to publications authored by Wageningen University staff from 1976 onward.

    Publications authored by the staff of the Research Institutes are available from 1995 onwards.

    Full text documents are added when available. The database is updated daily and currently holds about 240,000 items, of which 72,000 in open access.

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Record number 507072
Title Chemometric analysis of comprehensive LC×LC-MS data : Resolution of triacylglycerol structural isomers in corn oil
Author(s) Navarro-Reig, Meritxell; Jaumot, Joaquim; Beek, Teris A. van; Vivó-Truyols, Gabriel; Tauler, Romà
Source Talanta 160 (2016). - ISSN 0039-9140 - p. 624 - 635.
Department(s) Laboratory for Organic Chemistry
Publication type Refereed Article in a scientific journal
Publication year 2016
Keyword(s) LC×LC-MS - MCR-ALS - PARAFAC - Structural isomers - Triacylglycerols - Trilinearity

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.

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