title: Chromatographic retention time prediction for posttranslationally modified peptides.
abstract: Retention time prediction of peptides in liquid chromatography has proven to be a valuable tool for mass spectrometry-based proteomics, especially in designing more efficient procedures for state-of-the-art targeted workflows. Additionally, accurate retention time predictions can also be used to increase confidence in identifications in shotgun experiments. Despite these obvious benefits, the use of such methods has so far not been extended to (posttranslationally) modified peptides due to the absence of efficient predictors for such peptides. We here therefore describe a new retention time predictor for modified peptides, built on the foundations of our existing Elude algorithm. We evaluated our software by applying it on five types of commonly encountered modifications. Our results show that Elude now yields equally good prediction performances for modified and unmodified peptides, with correlation coefficients between predicted and observed retention times ranging from 0.93 to 0.98 for all the investigated datasets. Furthermore, we show that our predictor handles peptides carrying multiple modifications as well. This latest version of Elude is fully portable to new chromatographic conditions and can readily be applied to other types of posttranslational modifications. Elude is available under the permissive Apache2 open source License at http://per-colator.com or can be run via a web-interface at http://elude.sbc.su.se.
authors.affiliation: Science for Life Laboratory, Department of Biochemistry and Biophysics, Stockholm University, Solna, Sweden.
authors.forename: Luminita
authors.initials: L
authors.lastname: Moruz
authors.forename: An
authors.initials: A
authors.lastname: Staes
authors.forename: Joseph M
authors.initials: JM
authors.lastname: Foster
authors.forename: Maria
authors.initials: M
authors.lastname: Hatzou
authors.forename: Evy
authors.initials: E
authors.lastname: Timmerman
authors.forename: Lennart
authors.initials: L
authors.lastname: Martens
authors.forename: Lukas
authors.initials: L
authors.lastname: Käll
mesh_terms: D000465:Algorithms; D000818:Animals; D002853:Chromatography, Liquid / Q000379:methods*; D006801:Humans; D020407:Internet; D013058:Mass Spectrometry / Q000379:methods*; D010455:Peptides / Q000032:analysis*; D011499:Protein Processing, Post-Translational; D040901:Proteomics / Q000379:methods*; D015203:Reproducibility of Results; D012680:Sensitivity and Specificity; D012984:Software; D013997:Time Factors
chemical_list: D010455:Peptides