Environmental monitoring studies produce huge amounts of concentration values of chemicals spread at distant geographical sites and during different time periods. Moreover, the content of chemicals is also estimated at different environmental compartments (i.e. air, water, sediments, biota...). All these data values are difficult to cope and evaluate in a simple and fast way using simple univar...

Our objective was to create a calibration model for rapid determination of the oil in whole Milk Thistle seeds using the method Fourier Transform Near Infrared (FT-NIR) Spectroscopy. The seeds from different distributors and dealers from several European countries and from the harvests 2010, 2011 and 2013 were processed by Soxhlet extraction in Det-Gras N instrument and its FTNIR spectra were c...

Glycerides are of interest to the areas of food science and medicine because they are the main component of fat. From a chemical sensing perspective, glycerides are challenging analytes because they are structurally similar to one another and lack diversity in terms of functional groups. Furthermore, because animal and plant fat consists of a number of stereo- and regioisomeric acylglycerols, t...

A fast method was developed by ultra high performance liquid chromatography (UHPLC) for simultaneous determination of polyphyllin I and polyphyllin II. Chemometric analyses including principal component analysis (PCA) and partial least squares discriminant analysis (PLS-DA) based on UHPLC chromatography were used to evaluate 38 batches from six species of Paris. Variable importance of projectio...

Chemometric tools were used to generate the modelling of solvent effects on the N-alkylation of an isocyanuric acid salt. The method proceeded from a central composite design applied on the Carlson solvent classification using principal components analysis. The selectivity of the reaction was studied from the production of different substituted isocyanuric derivatives. Response graphs were obta...

A NIR-chemometric method, that is able to directly quantify the active pharmaceutical ingredient (API) and two major excipients in pharmaceutical powder blends for manufacturing indapamide sustained release (SR) tablets, was developed and fully validated. In order to develop calibration models for the assay of indapamide, hydroxypropylmehylcelulose (HPMC) and lactose, the NIR spectra of 25 seri...

The phenotypic responses of E. coli cells exposed to 1.2% (v/v) of 1-butanol, 2-butanol, isobutanol, tert-butanol, and 1,4-butanediol were studied in near real-time using Raman spectroscopy. A method of “chemometric fingerprinting” was employed that uses multivariate statistics (principal component analysis and linear discriminant analysis) to identify E. coli phenotypic changes over a 180 min ...

In this work, the application of multivariate curve resolution-alternating least squares (MCR-ALS) is proposed for extracting information from multitechnique fused multivariate data (UV-VIS absorption, fluorescence, and liquid chromatography-mass spectrometry) gathered during the biosynthesis of violacein pigment. Experimental data sets were pretreated and arranged in a row-wise augmented data ...