Chemometric strategies for enhancing the chromatographic methodologies with second-order data analysis of compounds when peaks are overlapped

Abstract

This overview covers the different chemometric strategies linked to chromatographic methodologies that have been used and presented in the recent literature to cope with problems related to incomplete separation, the presence of unexpected components in the sample, matrix effect and changes in the analytical signal due to pre-treatment of sample.Among the different chemometric strategies it focuses on pre-treatment of data to correct background and time shift of chromatographic peaks and the use of second-order algorithms to cope with overlapping peaks from analytes or from analytes and interferences in liquid chromatography coupled to diode array, fast-scanning fluorescence spectroscopy and mass spectrometry detectors.Finally the review presents the strategies used to deal with changes in the analytical response as result of matrix effect in liquid and gas chromatography, as well as the use of standardization strategies to correct modifications in the analytical signal as a consequence of sample pre-treatment in liquid chromatography.

Second- and higher-order data generation and calibration: A tutorial

“…Specifically, an important number of 644 reports have been presented focusing on the resolution of really complex samples by 645 using liquid chromatography and exploiting the second-order advantage [69,70]. In this 646 context, extremely important issues such as reduction in analysis time and consequently 647 in costs and amount of contaminant solvents should be considered.…”

“…However, when data are conveniently pre-treated in order to alleviate the above-659 mentioned problems, using adequate alignment strategies of elution profiles, good 660 results can be obtained by using PARAFAC or RBL-based algorithms [68,70]. For a 661 detailed description of the different pre-treatment approaches see Refs.…”

“…For a 661 detailed description of the different pre-treatment approaches see Refs. [68,70] and a 662 recent tutorial [71]. 663…”

Unfolded and Multiway Partial Least-Squares with Residual Multilinearization

“…An important number of reports have been presented focusing on the resolution of really complex samples by using liquid chromatography and exploiting the second-order advantage [18][19][20][21][22][23]. In this context, extremely important issues such as reduction in analysis time and consequently in costs and amount of contaminant solvents should be considered.…”

“…PARAFAC2 is a variant of PARAFAC attempting to model such changes, but apparently is less powerful than MCR-ALS in this regard, especially when time shifts or band shapes are significant and when potential interferents are present in test samples. However, when data are conveniently pretreated in order to alleviate the above-mentioned problems, using adequate alignment strategies of elution profiles, good results can be obtained by using PARAFAC or RBL-based algorithms [17,23]. For a detailed description of the different pretreatment approaches, see Ref.…”