News

Jan 20th, 2017
Organisation of CASMI 2017 is underway, stay tuned!

Dec 4th, 2016
The MS1 peak lists for Category 2+3 have been added for completeness.

May 6th, 2016
The winners and full results are available.

April 25th, 2016
The solutions are public now.

April 18th, 2016
The contest is closed now, the results are fantastic and will be opened soon!

April 9th, 2016
All teams who submit before the deadline April 11th will be allowed to update the submission until Friday 15th.

February 12th, 2016
New categories 2 and 3 and data for automatic methods released. 10 new challenges in category 1.

January 25th, 2016
E. Schymanski and S. Neumann joined the organising team, additional contest data coming soon.

January 11th, 2016
New CASMI 2016 raw data files are available.


Example data (and solution)

The Challenge

The example challenge data was measured on a Agilent 6520 QTOF, with an expected <10ppm mass accuracy and 14000 resolution during routine measurements. The compound of interest ([M+H]+) is located at scan #72 and the MS2 at scans fom #73 to #75.

MS data file
exemple_1.mzML (1.5 Go)

The Solution

This example data was measured using a crude extract of Securinega sp.. The compound of interest is the securinine.

The submission


ParticipantID:       ggentajouve
Authors:             Olivier P. Thomas (1) and Gregory Genta-Jouve (2)
Affiliations:       (1) University of Nice Sophia Antipolis, France  
		    (2) University Paris Descartes, France
Automatic methods:   yes

Abstract
The mzML file was imported into MZmine 2.10. After peak detection and 
chromatogram deconvolution, an automated peak identification was performed
using Pubchem as database. The results were extracted from the exported 
Excel sheet and the identifiers were converted to standard InChIs.
The resulting InChIs and scores were adjusted for submission to CASMI.
	    

Example Challenge Submission


InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16) 2.86
InChI=1S/C13H15NO2/c1-3-10-11(15)14-12(16)13(10,2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3,(H,14,15,16) 1.6
InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10?,11-,13+/m1/s1 0.458
InChI=1S/C13H15NO2/c1-14(11-7-3-2-4-8-11)13(15)16-12-9-5-6-10-12/h2-4,7-9H,5-6,10H2,1H3 0.357
InChI=1S/C13H15NO2/c15-13(14-8-10-16-11-9-14)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2 0.311