TY - JOUR
T1 - Chemometric analysis of comprehensive LC×LC-MS data
T2 - Resolution of triacylglycerol structural isomers in corn oil
AU - Navarro-Reig, Meritxell
AU - Jaumot, Joaquim
AU - van Beek, Teris A.
AU - Vivó-Truyols, Gabriel
AU - Tauler, Romà
PY - 2016
Y1 - 2016
N2 - 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.
AB - 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.
KW - LC×LC-MS
KW - MCR-ALS
KW - PARAFAC
KW - Structural isomers
KW - Triacylglycerols
KW - Trilinearity
U2 - 10.1016/j.talanta.2016.08.005
DO - 10.1016/j.talanta.2016.08.005
M3 - Article
SN - 0039-9140
VL - 160
SP - 624
EP - 635
JO - Talanta
JF - Talanta
ER -