Journal
JOURNAL OF SEPARATION SCIENCE
Volume 32, Issue 12, Pages 2075-2083Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/jssc.200900030
Keywords
Molecular descriptors; Peptides; Proteomics; Quantitative structure-retention relationships; RP-LC retention
Categories
Funding
- Polish State Committee [N405 063634]
- DWTC bilateral project between Belgium and Vietnam [BL/03/V09]
Ask authors/readers for more resources
At the current state of knowledge, the rational optimization of the chromatographic separation of peptides, as well as the identification of proteins in proteomics are challenges for analytical chemists. In this paper the generalized applicability of a recently derived descriptor log Sum(k+1)(AA) in a QSRR equation to model peptide retention in RP-LC systems was evaluated. For that purpose, two sets of peptides analyzed on dissimilar RP-LC systems were considered. A first set of 28 peptides was measured on 17 columns/systems, while a second of 70 peptides was eluted on four. The aim of this work was to confirm the usefulness of the partly experimental log Sum(k+1)(AA) descriptor for the prediction of peptides retention compared to the initially applied, fully experimental log Sum(AA), descriptor. The verification of the predictive abilities of both QSRR models, applying either the initial or the alternative descriptor, was done by using the leave-one-out and leave-three-out cross-validation procedures. The results seem to demonstrate that the QSRR model with log Sum(k+1)(AA), for which the retention measurement of only seven out of 20 existing amino acids is necessary, possesses similar or in some cases even better predictive abilities than that containing log Sum(AA).
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available