Oct. 1, 2013
Details about the CASMI 2013 Special Issue and dates are now available!

Sept. 24, 2013
The rules and challenge data pages have been updated.

Sept. 2, 2013
The CASMI 2013 Challenges have been officially released!

August 29, 2013
The challenges for CASMI2013 will be released on Monday, September 2nd!

August 29, 2013
The CASMI 2012 poster will be presented in Langenau in November 2013

Example data (and solution)

The Challenge

In the following we present some real-world data, and show the hypothetical submission by Joe User. Although this example is for LC/MS data (Challenges 1 and 2), the formats are applicable to the GC/MS data too (Challenges 3 and 4).

The example challenge data was measured on a Bruker micrOTOF-Q, promising <5ppm mass accuracy and a 12000 resolution during routine measurements. We have truncated the files around the retention time 319.5 sec, where the [M+H]+ of the unknown compound elutes during a 20 minute gradient on a Waters Acquity UPLC with acetonitrile/water. Careful, there is something else eluting at 323 sec!

MS1 raw data
MS1 peaklist
MS2 raw data
MS2 peaklist

The Solution

What you will only know for this example data (so far!) is that it was measured from Chelidonine. A very similar spectrum is available from MassBank as accession PB005903.

Use the submenus above to browse the solutions.