Analysis of differences in chemical profiles of the mixtures from 1HNMR coupled to principal component analysis (PCA).

MARIO O. SALAZAR

Rosario

Workshop; Workshop Fronteiers in Magnetic Resonance, from materials to biological systems; 2013

Makes a few decades NMR has been developed as a tool to obtain complex mixtures fingerprints. With the assistance of statistical methods such as PCA can transform the wide range of data obtained from NMR spectra in order to investigate the differences in chemical profiles without separation. Naturally occurring mixtures (extracts, juices, fluids, etc..) present a wealth of metabolites and therefore chemical information which is caraterística of each mixture. Chemically Engineered Extracts (CEE) are semi synthetic mixtures of compounds produced by diversification of natural extracts (NE) through chemical transformation of common chemical functionalities in natural products into chemical functionalities rarely found in nature.1 The analysis of chemical profiles of the mixtures (CEE versus NE) from 1HNMR coupled PCA is a promising methodology for determining the success of the reactions in the total composition mixtures effect. Through this methodology we have analyzed the success of modification difrenetes extracts from reactions (sulphonylation and bromination).1,2,3 The score plot showed discrimination between the two groups by principal components (PCs), 1 and 2 (Figure 1, sulphonylation of p-toluenesulfonyl chloride). CEEs showed a positive PC2 value mainly due to the positive effect on PC2 of the signals corresponding to the p-toluene moiety introduced to the natural components of the starting mixtures. This effect was confirmed by comparing integrated areas of signals corresponding to the molecular portions from the addition of reagents used.2