Please use this identifier to cite or link to this item:
http://hdl.handle.net/1942/44276
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | VILENNE, Frédérique | - |
dc.contributor.author | AGTEN, Annelies | - |
dc.contributor.author | APPELTANS, Simon | - |
dc.contributor.author | Ertaylan, Gokhan | - |
dc.contributor.author | VALKENBORG, Dirk | - |
dc.date.accessioned | 2024-09-20T08:36:46Z | - |
dc.date.available | 2024-09-20T08:36:46Z | - |
dc.date.issued | 2024 | - |
dc.date.submitted | 2024-09-17T11:05:09Z | - |
dc.identifier.citation | Analytical chemistry (Washington), 96 (36) , p. 14382 -14392 | - |
dc.identifier.uri | http://hdl.handle.net/1942/44276 | - |
dc.description.abstract | The mass-to-charge ratio serves as a critical parameter in peptide identification via mass spectrometry, enabling the precise determination of peptide masses and facilitating their differentiation based on unique charge characteristics, especially when peptides are ionized by tools like electrospray ionization, which produces multiply charged ions. We developed a neural network called CPred, which can accurately predict the charge state distribution from +1 to +7 for the modified and unmodified peptides. CPred was trained on the large-scale synthetic training data, consisting of tryptic and non-tryptic peptides, and various fragmentation methods. The model was further evaluated on independent, external test data sets. Results were evaluated through the Pearson correlation coefficient and showed high correlations of up to 0.9997117 between the predicted and acquired charge state distributions. The effect of specifying modifications in the neural network and feature importance was further investigated, revealing the value of modifications and vital peptide properties in holding on to protons. CPreds' accurate predictions of the charge state distribution can play an essential role in boosting confidence in peptide identifications during rescoring as a novel feature. | - |
dc.description.sponsorship | This research was funded by the Research Foundation Flanders (FWO) under the “Beyond the Genome: Ethical Aspects of Large Cohort Studies” project (Case number G070722N). The resources and services used in this work were provided by the VSC (Flemish Supercomputer Centre), funded by the Research Foundation Flanders (FWO) and the Flemish Government. | - |
dc.language.iso | en | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.rights | 2024 American Chemical Society | - |
dc.subject.other | Spectrometry, Mass, Electrospray Ionization | - |
dc.subject.other | Peptides | - |
dc.subject.other | Neural Networks, Computer | - |
dc.title | CPred: Charge State Prediction for Modified and Unmodified Peptides in Electrospray Ionization | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 14392 | - |
dc.identifier.issue | 36 | - |
dc.identifier.spage | 14382 | - |
dc.identifier.volume | 96 | - |
local.format.pages | 11 | - |
local.bibliographicCitation.jcat | A1 | - |
dc.description.notes | Vilenne, F (corresponding author), Hasselt Univ, Data Sci Inst, BE-3500 Limburg, Belgium.; Vilenne, F (corresponding author), Flemish Inst Technol Res, Hlth Dept, BE-2400 Antwerp, Belgium. | - |
dc.description.notes | frederique.vilenne@uhasselt.be | - |
local.publisher.place | 1155 16TH ST, NW, WASHINGTON, DC 20036 USA | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
local.type.programme | VSC | - |
dc.identifier.doi | 10.1021/acs.analchem.4c01107 | - |
dc.identifier.pmid | 39189425 | - |
dc.identifier.isi | WOS:001300137000001 | - |
dc.identifier.eissn | 1520-6882 | - |
local.provider.type | wosris | - |
local.description.affiliation | [Vilenne, Frederique; Agten, Annelies; Appeltans, Simon; Valkenborg, Dirk] Hasselt Univ, Data Sci Inst, BE-3500 Limburg, Belgium. | - |
local.description.affiliation | [Vilenne, Frederique; Ertaylan, Gokhan] Flemish Inst Technol Res, Hlth Dept, BE-2400 Antwerp, Belgium. | - |
local.uhasselt.international | no | - |
item.fulltext | With Fulltext | - |
item.contributor | VILENNE, Frédérique | - |
item.contributor | AGTEN, Annelies | - |
item.contributor | APPELTANS, Simon | - |
item.contributor | Ertaylan, Gokhan | - |
item.contributor | VALKENBORG, Dirk | - |
item.fullcitation | VILENNE, Frédérique; AGTEN, Annelies; APPELTANS, Simon; Ertaylan, Gokhan & VALKENBORG, Dirk (2024) CPred: Charge State Prediction for Modified and Unmodified Peptides in Electrospray Ionization. In: Analytical chemistry (Washington), 96 (36) , p. 14382 -14392. | - |
item.accessRights | Embargoed Access | - |
item.embargoEndDate | 2025-02-27 | - |
crisitem.journal.issn | 0003-2700 | - |
crisitem.journal.eissn | 1520-6882 | - |
Appears in Collections: | Research publications |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
zz.pdf Until 2025-02-27 | Peer-reviewed author version | 1.81 MB | Adobe PDF | View/Open Request a copy |
vilenne-et-al-2024-cpred-charge-state-prediction-for-modified-and-unmodified-peptides-in-electrospray-ionization (1).pdf Restricted Access | Published version | 5.27 MB | Adobe PDF | View/Open Request a copy |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.