Chromatographic response functions in 1D and 2D chromatography as tools for assessing chemical complexity

Matos, João Batista de; Duarte, Regina M.B.O.; Duarte, Armando C.

doi:10.1016/j.trac.2012.12.013

Cited by 30 publications

(14 citation statements)

References 47 publications

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“…The calculated values of a CRF can be useful for quickly assessing the quality of a separation. Interested readers are referred to a review on CRFs by Matos et al [279].…”

Section: Chromatographic Response Functionsmentioning

confidence: 99%

“…Study on the performance of resolution criterion to characterize complex chromatograms 1D separations 2017 [277] A chromatographic objective function to characterize chromatograms, peak prominence 1D separations 2015 [276] Assessment of 2D separative systems using the nearest neighbour distances approach. Part 2: Separation quality aspect 2D separations 2013 [255] Universal comparison of CRFs LC 2014 [232] A new CRF for assessing the separation quality in LC × LC LC × LC 2012 [99] CRFs in 1D and 2D chromatography as tools for assessing chemical complexity Review 2013 [279] Stationary phase selection…”

Section: Title Subcategory Year Referencementioning

confidence: 99%

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Recent applications of chemometrics in one‐ and two‐dimensional chromatography

Bos

Knol

Molenaar

et al. 2020

J of Separation Science

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The proliferation of increasingly more sophisticated analytical separation systems, often incorporating increasingly more powerful detection techniques, such as highresolution mass spectrometry, causes an urgent need for highly efficient dataanalysis and optimization strategies. This is especially true for comprehensive twodimensional chromatography applied to the separation of very complex samples. In this contribution, the requirement for chemometric tools is explained and the latest developments in approaches for (pre-)processing and analyzing data arising from oneand two-dimensional chromatography systems are reviewed. The final part of this review focuses on the application of chemometrics for method development and optimization.

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“…The calculated values of a CRF can be useful for quickly assessing the quality of a separation. Interested readers are referred to a review on CRFs by Matos et al [279].…”

Section: Chromatographic Response Functionsmentioning

confidence: 99%

Section: Title Subcategory Year Referencementioning

confidence: 99%

Recent applications of chemometrics in one‐ and two‐dimensional chromatography

Bos

Knol

Molenaar

et al. 2020

J of Separation Science

View full text Add to dashboard Cite

show abstract

“…Another choice was to optimize the target chromatogram with an iterative technique and constrained conditions of peaks, such as unimodality and non-negativity [55,56]. Among the mathematical models to simulate the chromatogram, the polynomial modified Gaussian (PMG) function has been found most suitable to derive each eluting component [51,57]. Non-linear regression techniques for deconvolution were reviewed by Vivo-Truyols et al [58], who proposed a new algorithm for alternative fitting of the original signal and the second derivatives.…”

Section: Gc×gc Data Deconvolutionmentioning

confidence: 99%

Interpretation of comprehensive two-dimensional gas chromatography data using advanced chemometrics

Zeng

Hügel

et al. 2014

TrAC Trends in Analytical Chemistry

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HIGHLIGHTS• We present a comprehensive survey of GC×GC and GC×GC-MS data with chemometrics • This review includes principles, theories and graphical tools for data processing • We discuss deconvolution of 1D, coupled and GC×GC separations with FID/MS • We consider retention, structure, t R shifts, orthogonality and image analysis ABSTRACT The power of comprehensive two-dimensional gas chromatography (GC×GC) for the study of complex mixtures has been indisputably proved in the past several decades. This review encompasses the whole of GC×GC-related data processing and summarizes relevant applications. We include theoretical introduction to some specific methods and studies to aid readers' understanding of chemometrics strategies for advanced data interpretation.

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“…A critical part of any optimization strategy is a clear denition of the goal(s) of the process that can be summarized in the denition of the optimization criterion. [13][14][15] The quality and exibility of the criteria are among the signicant factors determining the applicability of selectivityoptimization procedures. Indeed, the result of an optimization process depends on the selected optimization criterion, so that the latter has to be dened in the context of the objectives of the separations.…”

Section: Introductionmentioning

confidence: 99%

“…Most of these criteria are dened on the chromatograms recorded by single-channel detectors, such as ame ionization detector (FID), single wavelength UV, electron capture detector (ECD), and with this assumption that all the solutes must be separated. 14,15 In general, traditional separation criteria for chromatographic systems coupled to single-channel detectors fall into two groups, namely elementary and overall criteria. Elementary criteria describe the separation between two adjacent peaks, and overall criteria concern the resolution of the entire chromatogram.…”

Section: Introductionmentioning

confidence: 99%

Mutual information concept for evaluation of separation quality in hyphenated chromatographic measurements

Parastar

2014

Analyst

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A new method for the evaluation of separation quality in hyphenated chromatographic measurements based on the information-theoretic concept of mutual information (MI) is developed. The MI values for the purest spectra selected using the simple-to-use interactive self-modeling mixture analysis (SIMPLISMA) and orthogonal projection approach (OPA) methods are calculated according to the differential information entropy (Shannon entropy). To calculate the MI values for more than two variables, the Kozachenko-Leonenko (KL) estimation of the Shannon entropy is used. The MI values of the purest spectra can reliably reflect the degree of peak overlap in the chromatographic direction. Herein, the developed method is employed on different simulated and real GC-MS and HPLC-DAD datasets (i.e., chromatographic segments and chromatographic fingerprints) to evaluate the potential of this new method. Inspection of the results showed that minimization of MI values is a good criterion for comprehensive evaluation of separation quality in hyphenated chromatographic measurements and to reach to the best chromatographic separation. Additionally, the performance of this method is compared with the previously developed overlap index (OVI) criterion and classical univariate criteria, such as ΣRs and ΠRs, which showed an improvement in all cases. As demonstrated by simulated and real chromatographic data, the MI index gives not only a comprehensive criterion for evaluation of separation quality, but also provides reliable information for the purity assessment of compounds of interest. Furthermore, the MI index can be used as a reliable criterion for multivariate optimization of hyphenated chromatographic measurements.

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Chromatographic response functions in 1D and 2D chromatography as tools for assessing chemical complexity

Cited by 30 publications

References 47 publications

Recent applications of chemometrics in one‐ and two‐dimensional chromatography

Recent applications of chemometrics in one‐ and two‐dimensional chromatography

Interpretation of comprehensive two-dimensional gas chromatography data using advanced chemometrics

Mutual information concept for evaluation of separation quality in hyphenated chromatographic measurements

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