title: Chemometric analysis of comprehensive LC×LC-MS data: Resolution of triacylglycerol structural isomers in corn oil.
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.
authors: IDAEA-CSIC, Department of Environmental Chemistry, Barcelona, Spain.
authors: Meritxell
authors: M
authors: Navarro-Reig
authors: IDAEA-CSIC, Department of Environmental Chemistry, Barcelona, Spain.
authors: Joaquim
authors: J
authors: Jaumot
authors: Laboratory of Organic Chemistry, Natural Products Chemistry Group, Wageningen University, Wageningen, The Netherlands.
authors: Teris A
authors: TA
authors: van Beek
authors: Universiteit van Amsterdam, van't Hoff Institute for Molecular Science, Amsterdam, The Netherlands.
authors: Gabriel
authors: G
authors: Vivó-Truyols
authors: IDAEA-CSIC, Department of Environmental Chemistry, Barcelona, Spain. Electronic address: Roma.Tauler@idaea.csic.es.
authors: Romà
authors: R
authors: Tauler
mesh_terms: D002853:Chromatography, Liquid; D003314:Corn Oil / Q000737:chemistry*; D007536:Isomerism; D013058:Mass Spectrometry; D014280:Triglycerides / Q000032:analysis* / Q000737:chemistry
chemical_list: D014280:Triglycerides; D003314:Corn Oil
keywords: LC×LC-MS; MCR-ALS; PARAFAC; Structural isomers; Triacylglycerols; Trilinearity