Titre
DynaStI: A Dynamic Retention Time Database for Steroidomics.
Type
article
Institution
UNIL/CHUV/Unisanté + institutions partenaires
Périodique
Auteur(s)
Codesido, S.
Auteure/Auteur
Randazzo, G.M.
Auteure/Auteur
Lehmann, F.
Auteure/Auteur
González-Ruiz, V.
Auteure/Auteur
García, A.
Auteure/Auteur
Xenarios, I.
Auteure/Auteur
Liechti, R.
Auteure/Auteur
Bridge, A.
Auteure/Auteur
Boccard, J.
Auteure/Auteur
Rudaz, S.
Auteure/Auteur
Liens vers les personnes
Liens vers les unités
ISSN
2218-1989
Statut éditorial
Publié
Date de publication
2019-04-30
Volume
9
Numéro
5
Première page
85
Peer-reviewed
Oui
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.
PID Serval
serval:BIB_025EBCF708FD
PMID
Open Access
Oui
Date de création
2019-07-16T06:49:28.891Z
Date de création dans IRIS
2025-05-20T13:20:57Z
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Nom
metabolites-09-00085-v2.pdf
Version du manuscrit
published
Licence
https://creativecommons.org/licenses/by/4.0
Taille
2.45 MB
Format
Adobe PDF
PID Serval
serval:BIB_025EBCF708FD.P001
URN
urn:nbn:ch:serval-BIB_025EBCF708FD5
Somme de contrôle
(MD5):3d807ca2a93f9af37e524ff768e8a04c