A complementary mobile phase approach based on the peak count concept oriented to the full resolution of complex mixtures

Ortín, A.; Torres-Lapası́o, J.R.; García-Álvarez-Coque, M.C.

doi:10.1016/j.chroma.2011.06.087

Journal of Chromatography A

2011

DOI: 10.1016/j.chroma.2011.06.087

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A complementary mobile phase approach based on the peak count concept oriented to the full resolution of complex mixtures

A. Ortín¹,

J.R. Torres-Lapası́o

M.C. García-Álvarez-Coque

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Cited by 4 publications

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“…All searches conducted in the present study were guided using a so-called chromatographic response function or CRF. ,,,− The CRF used in the present study was defined as the sum ( n p *) of the number of observed peaks ( n p ) and peak shoulders ( n s ) plus a so-called noninteger part (NIP), describing the quality of the separation: n normal p * = n p + n s + NIP with NIP = italica normalΠ italici italicf italici italicg italici italicn crit + italicb normalΣ italici italicf i italicg italici italicn crit In this expression, f i / g i is the ratio between the depth of the valley f i and the interpolated peak height g i and therefore only varies between 0 and 1, whereas n crit is the number of critical pairs (i.e., the number of peak pairs for which f i / g i < 1). When a shoulder is detected, it is counted as an extra peak with an f i / g i -value of 0.01.…”

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Predictive Elution Window Stretching and Shifting as a Generic Search Strategy for Automated Method Development for Liquid Chromatography

et al. 2012

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ABSTRACT:We report on the possibilities of a new method development (MD) algorithm that searches the chromatographic parameter space by systematically shifting and stretching the elution window over different parts of the time-axis. In this way, the search automatically focuses on the most promising areas of the solution space. Since only the retention properties of the first and last eluting compounds of the sample need to be (approximately) known, the algorithm can be directly applied to samples with unknown composition, and the proposed solutions are not sensitive to any modeling errors. The search efficiency of the algorithm has been evaluated on an extensive set of random-generated in silico samples covering a broad range of different retention properties. Compared to a pure grid-based search, the algorithm could reduce the number of missed components by 50% and more. The algorithm has also been applied to solve three different real-world separation problems from the pharmaceutical industry. All problems could be successfully solved in a very short time (order of 12 h of instrument time).O ne of the most time-consuming tasks in analytical liquid chromatography is method development (MD). This is the search for the chromatographic operating conditions (type of organic modifier and stationary phase, temperature, gradient profile, pH, ionic strength, etc.) leading to the complete resolution of the sample in all its individual constituents. 1−9 Because of the high probability for peak overlap 10 and the sensitive dependency of the retention time of the individual analytes on, for example, the employed gradient slope, the MD process still involves a lot of trial and error and can take up to several weeks of work.To speed up this work, fully or semiautomated MD software has been developed over the years. 10−16 Roughly spoken, the automated MD strategies described in literature are either search-based (e.g., using the Simplex method) 17 or modelbased (e.g., Drylab, 18 Chromsword). 19 In the present study, the properties of a hybrid method, further referred to as the predictive elution window stretching and shifting method (PEWS 2 ), were investigated. This method explores the chromatographic parameter space in a pure search-mode but also uses the information on the retention properties of some of the peaks (e.g., the first and the last peak of the chromatogram and/or the first and last peaks of its most problematic zone). This information is used to make a model-based prediction of the gradient slope (expressed here as βt 0 = (ϕ e − ϕ 0 )·t 0 /t G ) and initial gradient composition ϕ 0 values that should be imposed to shift and stretch the elution window of the sample in a controlled manner over different parts of the time-axis. Hence, instead of optimizing the gradient by searching in the (ϕ 0 ,βt 0 )-space, the PEWS 2 -method searches directly in the (k first ,k last )-space. Since the values of k first and k last directly determine how wide the elution window is and whether the components elute early or late, t...

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Predictive Elution Window Stretching and Shifting as a Generic Search Strategy for Automated Method Development for Liquid Chromatography

et al. 2012

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Approaches to find complementary separation conditions for resolving complex mixtures by high-performance liquid chromatography

Ortiz-Bolsico

Torres-Lapası́o

García-Álvarez-Coque

2012

Journal of Chromatography A

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A universal comparison study of chromatographic response functions

Tyteca¹,

Desmet²

2014

Journal of Chromatography A

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A complementary mobile phase approach based on the peak count concept oriented to the full resolution of complex mixtures

Cited by 4 publications

References 14 publications

Predictive Elution Window Stretching and Shifting as a Generic Search Strategy for Automated Method Development for Liquid Chromatography

Predictive Elution Window Stretching and Shifting as a Generic Search Strategy for Automated Method Development for Liquid Chromatography

Approaches to find complementary separation conditions for resolving complex mixtures by high-performance liquid chromatography

A universal comparison study of chromatographic response functions

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