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Improvement of quantitative structure–retention relationship models for chromatographic retention prediction of peptides applying individual local partial least squares models.

Journal Contribution - Journal Article

In Reversed-Phase Liquid Chromatography, Quantitative Structure–Retention Relationship (QSRR) models for retention prediction of peptides can be built, starting from large sets of theoretical molecular descriptors. Good
predictive QSRR models can be obtained after selecting the most informative descriptors. Reliable retention prediction may be an aid in the correct identification of proteins/peptides in proteomics and in chromatographic
method development. Traditionally, global QSRR models are built, using a calibration set containing a representative range of analytes. In this study, a strategy is presented to build individual local Partial Least Squares (PLS) models for peptides, based on selected local calibration samples, most similar to the specific query peptide to be predicted. Similar local calibration peptides are selected from a possible calibration set. The calibration samples with the lowest Euclidian distances to the query peptide are considered as most similar. Two Euclidian distances are investigated as similarity parameter, (i) in the autoscaled descriptor space and, (ii) in the PLS factor space of the global calibration samples, both after variable selection by the Final Complexity Adapted Models
(FCAM) method. The predictive abilities of individual local QSRR PLS models for peptides, developed with both Euclidian distances, are found significantly better than those of two global models, i.e. before and after FCAM variable selection. The predictive abilities of the local models, developed with distances calculated in the PLS factor space, were best.
Journal: Talanta
ISSN: 0039-9140
Volume: 219
Publication year:2020
Keywords:Peptides, Quantitative Structure–Retention relationships, (QSRR), Molecular descriptors, Partial least squares, Local models, Final complexity adapted models (FCAM)
CSS-citation score:1
Accessibility:Closed