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

TALANTA

卷:160

Article

Navarro-Reig, Meritxell¹  Jaumot, Joaquim¹  van Beek, Teris A.²  Vivo-Truyols, Gabriel³  Tauler, Roma¹ 

[1] IDAEA CSIC, Dept Environm Chem, Barcelona, Spain

[2] Wageningen Univ, Nat Prod Chem Grp, Organ Chem Lab, Wageningen, Netherlands

[3] Univ Amsterdam, vant Hoff Inst Mol Sci, Amsterdam, Netherlands

关键词: LC x LC-MS;    Triacylglycerols;    Structural isomers;    Trilinearity;    PARAFAC;    MCR-ALS;   

DOI  :  10.1016/j.talanta.2016.08.005

来源: Elsevier

【 摘 要 】

Comprehensive hyphenated two-dimensional liquid chromatography mass spectrometry (LC x 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 x 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. (C) 2016 Elsevier B.V. All rights reserved.

【 授权许可】

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