DynaStI: A Dynamic Retention Time Database for Steroidomics.

Détails

Ressource 1Télécharger: metabolites-09-00085-v2.pdf (2509.79 [Ko])
Etat: Public
Version: Final published version
Licence: CC BY 4.0
ID Serval
serval:BIB_025EBCF708FD
Type
Article: article d'un périodique ou d'un magazine.
Collection
Publications
Titre
DynaStI: A Dynamic Retention Time Database for Steroidomics.
Périodique
Metabolites
Auteur(s)
Codesido S., Randazzo G.M., Lehmann F., González-Ruiz V., García A., Xenarios I., Liechti R., Bridge A., Boccard J., Rudaz S.
ISSN
2218-1989 (Print)
ISSN-L
2218-1989
Statut éditorial
Publié
Date de publication
30/04/2019
Peer-reviewed
Oui
Volume
9
Numéro
5
Pages
85
Langue
anglais
Résumé
: Steroidomics studies face the challenge of separating analytical compounds with very similar structures (i.e., isomers). Liquid chromatography (LC) is commonly used to this end, but the shared core structure of this family of compounds compromises effective separations among the numerous chemical analytes with comparable physico-chemical properties. Careful tuning of the mobile phase gradient and an appropriate choice of the stationary phase can be used to overcome this problem, in turn modifying the retention times in different ways for each compound. In the usual workflow, this approach is suboptimal for the annotation of features based on retention times since it requires characterizing a library of known compounds for every fine-tuned configuration. We introduce a software solution, DynaStI, that is capable of annotating liquid chromatography-mass spectrometry (LC-MS) features by dynamically generating the retention times from a database containing intrinsic properties of a library of metabolites. DynaStI uses the well-established linear solvent strength (LSS) model for reversed-phase LC. Given a list of LC-MS features and some characteristics of the LC setup, this software computes the corresponding retention times for the internal database and then annotates the features using the exact masses with predicted retention times at the working conditions. DynaStI (https://dynasti.vital-it.ch) is able to automatically calibrate its predictions to compensate for deviations in the input parameters. The database also includes identification and structural information for each annotation, such as IUPAC name, CAS number, SMILES string, metabolic pathways, and links to external metabolomic or lipidomic databases.
Mots-clé
database, metabolomics, prediction, steroidomics
Pubmed
Web of science
Open Access
Oui
Création de la notice
16/07/2019 7:49
Dernière modification de la notice
16/09/2019 5:26
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