Planta Med 2016; 82(S 01): S1-S381
DOI: 10.1055/s-0036-1596289
Abstracts
Georg Thieme Verlag KG Stuttgart · New York

Automated MS/MS data annotation: CASMI experiences

S Bertrand
1   Groupe Mer, Molécules, Santé-EA 2160, UFR des Sciences Pharmaceutiques et Biologiques, Université de Nantes, 9 Rue bias, 44000 Nantes, France
2   plateau Thalassomics, plateforme Corsaire, Biogenouest, Nantes, France
,
Y Guitton
1   Groupe Mer, Molécules, Santé-EA 2160, UFR des Sciences Pharmaceutiques et Biologiques, Université de Nantes, 9 Rue bias, 44000 Nantes, France
3   LUNAM Université, Oniris, Laboratoire d'Étude des Résidus et Contaminants dans les Aliments (LABERCA), Nantes F-44307, France
,
O Grovel
1   Groupe Mer, Molécules, Santé-EA 2160, UFR des Sciences Pharmaceutiques et Biologiques, Université de Nantes, 9 Rue bias, 44000 Nantes, France
2   plateau Thalassomics, plateforme Corsaire, Biogenouest, Nantes, France
,
C Roullier
1   Groupe Mer, Molécules, Santé-EA 2160, UFR des Sciences Pharmaceutiques et Biologiques, Université de Nantes, 9 Rue bias, 44000 Nantes, France
2   plateau Thalassomics, plateforme Corsaire, Biogenouest, Nantes, France
› Author Affiliations
Further Information

Publication History

Publication Date:
14 December 2016 (online)

 

In Natural Product (NP) Research, one of the main challenges faced by analysts is the annotation/identification of detected compounds [1]. In real life, identification of a compound detected in an LC-MS/MS experiment is not as trivial as it seems on CSI TV shows. However, several research groups are currently working to solve the various difficulties encountered at each step of the annotation process. To compare the efficiency of the annotation strategies and to validate such automated workflows, an international contest has been started in 2012: the Critical Assessment of Small Molecule Identification (CASMI) [2]. In 2014, the CASMI Contest corresponded to 31 MS spectra with MS/MS combined with their experimental data of natural products. In 2016, it consisted in 19 MS spectra with their associated MS/MS spectra. The challenge for the competitors consisted in finding the right molecular formulas and chemical structures from these provided data.

In MMS research laboratory, we developed a workflow taking into consideration each step of the general annotation strategy that was particularly adapted for dereplication of fungal secondary metabolites in LC-MS profiles [1]. This approach was evaluated on the 2014 and 2016 CASMI contest. Success and failure of the proposed strategy can be used to develop a global strategy for the search of known NPs within LC-MS profiles.

As it is claimed on the CASMI website [2]: “The aim [of the CASMI contest] is to bring all mass spectral communities together to show off their different methods on a common data set. Thus, although this is a competition, all participants should benefit and the real winner is the field of small molecule identification“. The 2014 and 2016 contests represented a unique opportunity to challenge the automated annotation workflow developed at MMS and available on the Corsaire-ThalassOMICS platform.

Acknowledgements: The authors acknowledge the Region des Pays de la Loire for funding of this study through the CHIMIMAR program and the technical platform Corsaire-ThalassOMICS of Biogenouest.

Keywords: Automated dereplication, CASMI contest, Mass Spectrometry, Natural Products.

References:

[1] Wolfender JL, Marti G, Thomas A, Bertrand S. Current approaches and challenges for the metabolite profiling of complex natural extracts. J Chromatogr A 2015; 1382: 136 – 164

[2] http://casmi-contest.org/