Kendrick Mass Defect Approach Combined to ...
Type de document :
Compte-rendu et recension critique d'ouvrage
PMID :
Titre :
Kendrick Mass Defect Approach Combined to NORINE Database for Molecular Formula Assignment of Nonribosomal Peptides
Auteur(s) :
Chevalier, Mickael [Auteur]
Institut Charles Viollette (ICV) - ULR 7394 [ICV]
Ricart, Emma [Auteur]
Swiss Institute of Bioinformatics [Genève] [SIB]
Hanozin, Emeline [Auteur]
Mass Spectrometry Laboratory [MS LAB]
Pupin, Maude [Auteur]
Bioinformatics and Sequence Analysis [BONSAI]
Centre de Recherche en Informatique, Signal et Automatique de Lille - UMR 9189 [CRIStAL]
Jacques, Philippe [Auteur]
Gembloux Agro-Bio Tech [Gembloux]
Smargiasso, Nicolas [Auteur]
Mass Spectrometry Laboratory [MS LAB]
de Pauw, Edwin [Auteur]
Mass Spectrometry Laboratory [MS LAB]
Lisacek, Frédérique [Auteur]
Swiss Institute of Bioinformatics [Lausanne] [SIB]
Leclere, Valerie [Auteur]
Institut Charles Viollette (ICV) - ULR 7394 [ICV]
Flahaut, Christophe [Auteur]
Institut Charles Viollette (ICV) - ULR 7394 [ICV]
Institut Charles Viollette (ICV) - ULR 7394 [ICV]
Ricart, Emma [Auteur]
Swiss Institute of Bioinformatics [Genève] [SIB]
Hanozin, Emeline [Auteur]
Mass Spectrometry Laboratory [MS LAB]
Pupin, Maude [Auteur]
Bioinformatics and Sequence Analysis [BONSAI]
Centre de Recherche en Informatique, Signal et Automatique de Lille - UMR 9189 [CRIStAL]
Jacques, Philippe [Auteur]
Gembloux Agro-Bio Tech [Gembloux]
Smargiasso, Nicolas [Auteur]
Mass Spectrometry Laboratory [MS LAB]
de Pauw, Edwin [Auteur]
Mass Spectrometry Laboratory [MS LAB]
Lisacek, Frédérique [Auteur]
Swiss Institute of Bioinformatics [Lausanne] [SIB]
Leclere, Valerie [Auteur]
Institut Charles Viollette (ICV) - ULR 7394 [ICV]
Flahaut, Christophe [Auteur]
Institut Charles Viollette (ICV) - ULR 7394 [ICV]
Titre de la revue :
Journal of The American Society for Mass Spectrometry
Pagination :
2608-2616
Éditeur :
American Chemical Society
Date de publication :
2019-10-28
ISSN :
1044-0305
Mot(s)-clé(s) en anglais :
Kendrick map
Mass defect
Molecular formula
Nonribosomal peptides
NORINE
Mass defect
Molecular formula
Nonribosomal peptides
NORINE
Discipline(s) HAL :
Informatique [cs]/Bio-informatique [q-bio.QM]
Chimie/Chemo-informatique
Chimie/Chimie organique
Chimie/Chemo-informatique
Chimie/Chimie organique
Résumé en anglais : [en]
The identification of known (dereplication) or unknown nonribosomal peptides (NRPs) produced by microorganisms is a time consuming, expensive, and challenging task where mass spectrometry and nuclear magnetic resonance ...
Lire la suite >The identification of known (dereplication) or unknown nonribosomal peptides (NRPs) produced by microorganisms is a time consuming, expensive, and challenging task where mass spectrometry and nuclear magnetic resonance play a key role. The first step of the identification process always involves the establishment of a molecular formula. Unfortunately, the number of potential molecular formulae increases significantly with higher molecular masses and the lower precision of their measurements. In the present article, we demonstrate that molecular formula assignment can be achieved by a combined approach using the regular Kendrick mass defect (RKMD) and NORINE, the reference curated database of NRPs. We observed that irrespective of the molecular formula, the addition and subtraction of a given atom or atom group always leads to the same RKMD variation and nominal Kendrick mass (NKM). Graphically, these variations translated into a vector mesh can be used to connect an unknown molecule to a known NRP of the NORINE database and establish its molecular formula. We explain and illustrate this concept through the high-resolution mass spectrometry analysis of a commercially available mixture composed of four surfactins. The Kendrick approach enriched with the NORINE database content is a fast, useful, and easy-to-use tool for molecular mass assignment of known and unknown NRP structures.Lire moins >
Lire la suite >The identification of known (dereplication) or unknown nonribosomal peptides (NRPs) produced by microorganisms is a time consuming, expensive, and challenging task where mass spectrometry and nuclear magnetic resonance play a key role. The first step of the identification process always involves the establishment of a molecular formula. Unfortunately, the number of potential molecular formulae increases significantly with higher molecular masses and the lower precision of their measurements. In the present article, we demonstrate that molecular formula assignment can be achieved by a combined approach using the regular Kendrick mass defect (RKMD) and NORINE, the reference curated database of NRPs. We observed that irrespective of the molecular formula, the addition and subtraction of a given atom or atom group always leads to the same RKMD variation and nominal Kendrick mass (NKM). Graphically, these variations translated into a vector mesh can be used to connect an unknown molecule to a known NRP of the NORINE database and establish its molecular formula. We explain and illustrate this concept through the high-resolution mass spectrometry analysis of a commercially available mixture composed of four surfactins. The Kendrick approach enriched with the NORINE database content is a fast, useful, and easy-to-use tool for molecular mass assignment of known and unknown NRP structures.Lire moins >
Langue :
Anglais
Vulgarisation :
Non
Collections :
Source :
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