Comparative prediction of the retention behaviour of small peptides in several reversed-phase high-performance liquid chromatography columns by using partial least squares and multiple linear regression

Casal, V.; Martín-Álvarez, Pedro J.; Herraiz, Tomás

doi:10.1016/0003-2670(96)00039-6

Cited by 37 publications

(23 citation statements)

References 15 publications

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“…Hasan and Jurs [23] developed predictive models for numerous PAHs on both monomeric and polymeric C 18 phases [1] via multiple linear regression analysis; retention prediction for both datasets was attributed to molecular shape descriptors, however, the enhanced shape-selectivity observed for the major isomer groups on the polymeric phase was not readily resolved within these models. Other researchers have applied similar analysis techniques for the retention trend characterization of various test solutes with a range of RPLC mobile and stationary phases [22,24,25,26,27,28,29,30]. These studies do illustrate the power of QSRR regression (PCR) for resolving the structural and chemical solute parameters that affect chromatographic retention.…”

Section: Katrice a Lippa · Lane C Sander · Stephen A Wisementioning

confidence: 96%

Chemometric studies of polycyclic aromatic hydrocarbon shape selectivity in reversed-phase liquid chromatography

Lippa

Sander

Wise

2004

Analytical and Bioanalytical Chemistry

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The molecular shape recognition differences between monomeric and polymeric C18 stationary phases in the reversed-phase liquid chromatography (RPLC) separation of unsubstituted polycyclic aromatic hydrocarbons (PAHs) and methyl-substituted polycyclic aromatic hydrocarbons (MPAHs) are examined through the use of partial least squares (PLS) analysis techniques. The resulting PLS models are able to describe the enhanced shape selectivity of the polymeric phase for recognizing subtle structural differences among planar and nonplanar isomers. PLS component analyses of these models reveal that spatial and topological descriptors are primarily used to rank structural differences among the PAHs (i.e., fused-ring patterns, molecular length and breadth) that control such shape-selective chromatographic processes. This is consistent with the view that polymeric alkyl chain stationary phases contain size- and shape-specific "slots" that promote the separation of structurally-related solutes. In contrast, the monomeric phase model is limited in resolving both the isomer classes and the nonplanarity shape differences among the PAHs. However, an improvement of shape recognition on the monomeric phase was elucidated by the PLS model for two PAHs (phenanthro[3,4-c]phenanthrene and dibenzo[g,p]chrysene) exhibiting the most extreme nonplanarity. These results suggest that a limited amount of space between alkyl chains may exist within the higher-density polymeric phase to recognize shape differences among the bulkier and nonplanar solutes.

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Section: Katrice a Lippa · Lane C Sander · Stephen A Wisementioning

confidence: 96%

Chemometric studies of polycyclic aromatic hydrocarbon shape selectivity in reversed-phase liquid chromatography

Lippa

Sander

Wise

2004

Analytical and Bioanalytical Chemistry

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“…Specifically, peptide retention time is being considered as a second discriminating factor for the MMF search. There are several published methods for prediction of retention time based on peptide sequence [33][34][35][36], and adding this factor has proven useful in other accurate mass based search schemes [37,38]. As the observed mass is already a very accurate factor within the MMF search, extreme accuracy in the retention time is likely not necessary, and the published methods should provide sufficient performance (the order of minutes should be sufficient).…”

Section: Future Developmentsmentioning

confidence: 96%

Data self-recalibration and mixture mass fingerprint searching (DASER-MMF) to enhance protein identification within complex mixtures

Danell¹,

Ouvry-Patat

Scarlett³

et al. 2008

J. Am. Soc. Mass Spectrom.

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A novel algorithm based on Data Self-Recalibration and a subsequent Mixture Mass Fingerprint search (DASER-MMF) has been developed to improve the performance of protein identification from online 1D and 2D-LC-MS/MS experiments conducted on high-resolution mass spectrometers. Recalibration of 40% to 75% of the MS spectra in a human serum dataset is demonstrated with average errors of 0.3 +/- 0.3 ppm, regardless of the original calibration quality. With simple protein mixtures, the MMF search identifies new proteins not found in the MS/MS based search and increases the sequence coverage for identified proteins by six times. The high mass accuracy allows proteins to be identified with as little as three peptide mass hits. When applied to very complex samples, the MMF search shows less dramatic performance improvements. However, refinements such as additional discriminating factors utilized within the search space provide significant gains in protein identification ability and indicate that further enhancements are possible in this realm.

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“…In such circumstances, a chemometric procedure for mathematically improving the resolution of overlapping peaks might still be possible. Chemometrics has been applied successfully to chromatography and related techniques to check peak purities [2,3], to improve the resolution of coeluted compounds [4,5], to recover the elution profiles of the pure components in overlapping peaks [6,7], to optimise experimental conditions for carrying out the separation [8,9], and, finally, to quantify the analytes in unresolved peaks [10,11].…”

Section: Introductionmentioning

confidence: 99%

Artificial neural networks for quantification in unresolved capillary electrophoresis peaks

Latorre

Hernández-Cassou

Saurina³

2001

J. Sep. Science

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Comparative prediction of the retention behaviour of small peptides in several reversed-phase high-performance liquid chromatography columns by using partial least squares and multiple linear regression

Cited by 37 publications

References 15 publications

Chemometric studies of polycyclic aromatic hydrocarbon shape selectivity in reversed-phase liquid chromatography

Chemometric studies of polycyclic aromatic hydrocarbon shape selectivity in reversed-phase liquid chromatography

Data self-recalibration and mixture mass fingerprint searching (DASER-MMF) to enhance protein identification within complex mixtures

Artificial neural networks for quantification in unresolved capillary electrophoresis peaks

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