Article

Application of Chemometrics in Separation Science

Journal of Liquid Chromatography &amp Related Technologies (Impact Factor: 0.64). 06/2006; 29(7-8):1143-1176. DOI: 10.1080/10826070600574929

ABSTRACT Chemometrics aims at extracting maximum information through the application of statistics and mathematics to problems of a chemical nature. Over the years, chemometrics has become an important chemical discipline with a significant impact in analytical chemistry, including the incorporation of significant improvements in design and selection of optimal experimental procedures, calibration of analytical instrumentation, and advanced methods for analysis of chemical data.The application of chemometrics methods to separation science, mainly chromatography and capillary electrophoresis, has followed the same increasing trend as in any other field of analytical chemistry. However, reviews on the application of chemometrics in separation science have been very scarce. Therefore, in this paper, the development of chemometrics in chromatography and capillary electrophoresis will be presented with a view of the current state of the‐art and with the prospects for the future.

Full-text

Available from: Armando da Costa Duarte, Jun 16, 2015
1 Follower
 · 
204 Views
  • [Show abstract] [Hide abstract]
    ABSTRACT: This critical review discusses the advances which have taken place in recent years in the field of multi-way instrumental data, i.e., data that can be arranged into a mathematical object of at least three ways (when they are measured for a group of samples). Particular focus is directed towards research works describing quantitative analytical calibrations. The development of data processing algorithms and the estimation of figures of merit are reviewed, along with the progress in the experimental generation of new three-, four- and five-way data of spectroscopic, chromatographic and electrochemical origin.
    Analytical methods 06/2012; 4(7):1876-1886. DOI:10.1039/C2AY25064K · 1.94 Impact Factor
  • Source
    [Show abstract] [Hide abstract]
    ABSTRACT: In this manuscript, the separation of kahweol and cafestol esters from Arabica coffee brews was investigated using liquid chromatography with a diode array detector. When detected in conjunction, cafestol and kahweol esters were eluted together, but, after optimization, the kahweol esters could be selectively detected by setting the wavelength at 290 nm to allow their quantification. Such an approach was not possible for the cafestol esters, and spectral deconvolution was used to obtain deconvoluted chromatograms. In each of those chromatograms, the four esters were baseline separated allowing for the quantification of the eight targeted compounds. Because kahweol esters could be quantified either using the chromatogram obtained by setting the wavelength at 290 nm or using the deconvoluted chromatogram, those compounds were used to compare the analytical performances. Slightly better limits of detection were obtained using the deconvoluted chromatogram. Identical concentrations were found in a real sample with both approaches. The peak areas in the deconvoluted chromatograms were repeatable (intra-day repeatability of 0.8%, inter-day repeatability of 1.0%). This work demonstrates the accuracy of spectral deconvolution when using liquid chromatography to mathematically separate co-eluting compounds using the full spectra recorded by a diode array detector.This article is protected by copyright. All rights reserved
    Journal of Separation Science 12/2014; 38(4). DOI:10.1002/jssc.201401095 · 2.59 Impact Factor
  • [Show abstract] [Hide abstract]
    ABSTRACT: The aim of this research was to develop, optimize and validate a modern and rapid method of preparation of human hair samples using microwave irradiation for the purpose of determination of six benzodiazepines: alprazolam, estazolam, lorazepam, clonazepam, diazepam and tetrazepam, with lormetazepam as an internal standard (IS). Extracts were analyzed ultrahigh performance liquid chromatography with mass spectrometry time of flight detection (UHPLC-MS-TOF). Optimal parameters of microwave-assisted extraction (type of extraction solvent, extraction temperature, extraction time and pH of borate buffer) for these drugs in spiked hair samples were defined. The limit of detection ((0.003-0.025ng/mg), intra- (1.5-4.3%) and interday (2.3-8.3%) precision (CV) and accuracy of the assay (89.8-105.7%) at three concentration levels: 0.22, 2.22 and 5.56ng/mg were calculated. The optimized and validated MAE/UHPLC-MS-TOF method was then applied for analysis of clinical hair sample.
    Journal of Chromatography A 01/2013; 1278. DOI:10.1016/j.chroma.2013.01.005 · 4.26 Impact Factor