News

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


Challenge data
Here we present the LC/MS data that can be used in both Category 1 (molecular formula) and Category 2 (molecular structure) unless noted otherwise. You can download the full set of raw data and peak lists.
The Challenge1 data was measured on a Bruker micrOTOF-Q in positive mode, promising <5ppm mass accuracy and a 12000 resolution during routine measurements. The compound was injected in a very brief gradient, around the retention time 22 sec on a Waters Acquity UPLC with acetonitrile/water.

MS1 raw data
MSpos_Challenge1.mzXML and as netCDF
MS1 peak list
MSpos_Challenge1.txt
MS2 raw data
MSMSpos10-30_Challenge1.mzXML
MS2 peak list
MSMSpos-10eV_Challenge1.txt MSMSpos-20eV_Challenge1.txt MSMSpos-30eV_Challenge1.txt

The Challenge2 data was measured on the Bruker micrOTOF-Q in negative mode. The compound was injected in a standard gradient, and elutes at 445 sec on a Waters Acquity UPLC with acetonitrile/water.
MS1 raw data
MSneg_Challenge2.mzXML and as netCDF
MS1 peak list
MSneg_Challenge2.txt
MS2 raw data
MSMSneg20_Challenge2.mzXML
MS2 peak list
MSMSneg20_Challenge2.txt
Here are the recalibrated data:
MS1 raw data
MSneg_Challenge2.mzXML
MS1 peak list
MSneg_Challenge2.txt
MS2 raw data
MSMSneg20_Challenge2.mzXML
MS2 peak list
MSMSneg20_Challenge2.txt

The Challenge3 data was measured on the Bruker micrOTOF-Q in negative mode. The compound with a neutral nominal mass of 449 Da elutes at 264s in the MS1 raw data. Beware, there is a second compound eluting 2s later at m/z 481. Caveat, the compound of interest was measured with a different gradient in MS/MS, where it elutes at 244 sec on a Waters Acquity UPLC with acetonitrile/water.
MS1 raw data
MSneg_Challenge3 and as netCDF
MS1 peak list
MSneg_Challenge3.txt
MS2 raw data
MSMSneg10_Challenge3 MSMSneg20_Challenge3 MSMSneg30_Challenge3 MSMSneg40_Challenge3
MS2 peak list
MSMSneg10_Challenge3 MSMSneg20_Challenge3 MSMSneg30_Challenge3 MSMSneg40_Challenge3

Challenges 4 to 6 were measured on the Bruker micrOTOF-Q in positive mode. Several compounds were present in this biological sample, of which we pose three as challenges. Three collision energies have been combined in the MSMS data, where 10, 20 and 30eV are alternated. Here, errors should be below 5 ppm again. The MS and MSMS raw data are the same for all three challenges:
MS1 raw data
MSpos_Challenge4to6 and as netCDF
MS2 raw data
MSMSpos_Challenge4to6
Challenge 4 has a neutral nominal mass of 323, and elutes at 302s.
MS1 peak list
MSpos_Challenge4
MS2 peak list
MSMSpos-10ev_Challenge4 MSMSpos-20ev_Challenge4 MSMSpos-30ev_Challenge4
Challenge 5 has a neutral nominal mass of 329, and elutes at 179s.
MS1 peak list
MSpos_Challenge5
MS2 peak list
MSMSpos-10ev_Challenge5 MSMSpos-20ev_Challenge5
Challenge 6 has a neutral nominal mass of 383, and elutes at 307s.
MS1 peak list
MSpos_Challenge6
MS2 peak list
MSMSpos-10ev_Challenge6 MSMSpos-20ev_Challenge6 MSMSpos-30ev_Challenge6
Here are the recalibrated raw data for Challenges 4 to 6:
MS1 raw data
MSpos_Challenge4to6. Careful: Challenge 5 is between 5 and 10ppm following recalibration.
MS2 raw data
MSMSpos_Challenge4to6
Here are the recalibrated peak lists for Challenges 4 to 6:
MS1 peak list
MSpos_Challenge4
MS2 peak list
MSMSpos-10ev_Challenge4 MSMSpos-20ev_Challenge4 MSMSpos-30ev_Challenge4
MS1 peak list
MSpos_Challenge5
MS2 peak list
MSMSpos-10ev_Challenge5 MSMSpos-20ev_Challenge5
MS1 peak list
MSpos_Challenge6
MS2 peak list
MSMSpos-10ev_Challenge6 MSMSpos-20ev_Challenge6 MSMSpos-30ev_Challenge6


Challenges 7-9 have been been left blank. Not really on purpose, but still.


LCMS_Challenge10 elutes at 27.02 minutes in a 75 minute chromatographic run (standard measurement).Ionisation was APCI Positive mode measured on an LTQ-Orbitrap at resolution of 15000. MS2 was recorded in CID at 35 % C.E., isolation width of 2.

Raw data
LCMS_Challenge10.mzXML
MS1 peak list
LCMS_Challenge10_MS.txt
MS2 peak list
LCMS_Challenge10_MSMS.txt

LCMS_Challenge11 elutes at 29.79 minutes in a ~65 minute chromatographic run (standard measurement). Ionisation was APCI Positive mode measured on an LTQ-Orbitrap at resolution of 15000. MS2 was recorded in CID at 35 % C.E., isolation width of 2 on the ions at mz=231.08 and mz=215.08. Careful: [M+H]+ or higher adducts are not present; look at the fragments.

Raw data
LCMS_Challenge11.mzXML
MS1 peak list
LCMS_Challenge11_MS.txt
MS2 peak lists
LCMS_Challenge11_MSMS215.txt LCMS_Challenge11_MSMS231.txt

LCMS_Challenge12 elutes at 46.89 minutes in a 75 minute chromatographic run (standard measurement). Ionisation was in APCI Positive mode on an LTQ-Oribtrap, resolution of 15000. MS2 was recorded in CID at 35 % C.E., isolation width of 2. Note: [M+H]+ is the peak at 341.1260.

Raw data
LCMS_Challenge12.mzXML
MS1 peak list
LCMS_Challenge12_MS.txt
MS2 peak list
LCMS_Challenge12_MSMS.txt

LCMS_Challenge13 is a direct infusion measurement of a standard on an LTQ-Orbitrap, with ESI positive ionisation. The MS and MSMS peak lists were extracted between 0.58 and 0.89 min. We have provided peak lists for 4 MSMS experiments, more are available in the raw file.

Raw data
LCMS_Challenge13.mzXML
MS1 peak list
LCMS_Challenge13_MS.txt
MS2 peak lists
LCMS_Challenge13_MSMS_45CID.txt LCMS_Challenge13_MSMS_75CID.txt LCMS_Challenge13_MSMS_45HCD.txt LCMS_Challenge13_MSMS_75HCD.txt

LCMS_Challenge14 elutes at 22.62 minutes over a 55 minute chromatographic sequence. The measurement was recorded on a LTQ-Orbitrap XL with APCI positive ionisation and a resolution of 100,000 (MS). MS/MS was recorded with an isolation window of 1.5 at a resolution of 30,000 with HCD 120 and 180.

Raw data
LCMS_Challenge14.mzXML
MS1 peak list
LCMS_Challenge14_MS.txt
MS2 peak lists
LCMS_Challenge14_MSMS_120HCD.txt LCMS_Challenge14_MSMS_180HCD.txt

LCMS_Challenge15 elutes at 13.08 minutes over a 55 minute chromatographic run. The measurement was recorded on a LTQ-Orbitrap XL with APCI positive ionisation and a resolution of 100,000 (MS) and 30,000 (MS/MS). MS/MS was recorded with an isolation window of 1.5, with HCD 90 and 120.

Raw data
LCMS_Challenge15.mzXML
MS1 peak list
LCMS_Challenge15_MS.txt
MS2 peak lists
LCMS_Challenge15_MSMS_90HCD.txt LCMS_Challenge15_MSMS_120HCD.txt

LCMS_Challenge16 is a direct infusion measurement of a standard that unfortunately undergoes in source fragmentation when measured on a LTQ-Orbitrap with APCI Positive ionisation. MS was measured at 100,000 resolution, MS/MS at 60,000 with isolation window 1.3. We have given an average MS over the full measurement with the 20 most intense peaks below the neutral mass of the molecule (359.1481 Da). Two MS/MS measurements from MS peaks mz=155.05 (1.24 min) and mz=170.10 (1.55 min) are given.

Raw data
LCMS_Challenge16.mzXML
MS1 peak list
LCMS_Challenge16_avgMS.txt
MS2 peak lists
LCMS_Challenge16_MSMS_25CID_155.txt LCMS_Challenge16_MSMS_60HCD_170.txt LCMS_Challenge16_MSMS_75HCD_155.txt LCMS_Challenge16_MSMS_75HCD_170.txt

Challenge 17 elutes at 9.06 minutes in a 25 minute chromatographic sequence run on an LTQ-Orbitrap in ESI positive mode. The MS was run at a resolution of 60,000. MS/MS experiments were performed with an isolation window of 2. CID measurements were recorded at low resolution (ion trap), HCD at resolution of 7,500.

Raw data
LCMS_Challenge17.mzML
MS1 peak list
LCMS_Challenge17_MS.txt
MS2 peak lists
LCMS_Challenge17_MSMS_35CID_LR.txt LCMS_Challenge17_MSMS_90HCD.txt