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.


Challenges: Category 1 (Natural Products)
The peak lists for Challenges 1 to 9 can be downloaded in one zip file.

Please note the additional Challenges 10-19 below!

Challenge 1 and 2

The challenges 1 and 2 data were acquired on a Agilent 6540 QTOF, with an expected <5ppm mass accuracy and 20000 resolution during routine measurements. Two compounds of interest are located at 5.29 and 7.82 min respectively with a m/z ([M+H]+) of 387.94.

MS data files
BV32_2.mzML
BV32_2.d.zip
MS peak lists
MS1 peak list (challenge 1)
MS2 peak list (challenge 1)
MS1 peak list (challenge 2)
MS2 peak list (challenge 2)

Challenge 3

The challenge 3 data were acquired on a Agilent 6540 QTOF, with an expected <5ppm mass accuracy and 20000 resolution during routine measurements. One compound of interest is located at 15.23 min with a m/z ([M+H]+) of 343.13.

MS data files
CR24_2.mzML
CR24_2.d.zip
MS peak lists
MS1 peak list
MS2 peak list

Challenge 4

The challenge 4 data were acquired on a Agilent 6540 QTOF, with an expected <5ppm mass accuracy and 20000 resolution during routine measurements. One compound of interest is located at 13.087 min with a m/z ([M+H]+) of 480.27.

MS data files
SL333T_2.mzML
SL333T_2.d.zip
MS peak lists
MS1 peak list
MS2 peak list

Challenge 5

The challenge 5 data were acquired on a Waters Synapt G2i QTOF, with an expected <10ppm mass accuracy and 20000 resolution during routine measurements. One compound of interest is located at 1.09 min with an ionized molecule at m/z ([M+H]+) 547.23.

MS data files
CASMI_11012016_15.mzXML
CASMI_11012016_15.raw.zip
MS peak lists
MS1 peak list
MS2 peak list

Challenge 6 and 7

The challenge 6 and 7 data were acquired on a Waters Synapt G2i QTOF, with an expected <10ppm mass accuracy and 20000 resolution during routine measurements. Two compounds of interest are located at 1.42 and 1.92 min respectively with a m/z ([M+H]+) of 387.94.

MS data files
CASMI_11012016_16.mzXML
CASMI_11012016_16.raw.zip
MS peak lists
MS1 peak list (challenge 6)
MS2 peak list (challenge 6)
MS1 peak list (challenge 7)
MS2 peak list (challenge 7)

Challenge 8

The challenge 8 data were acquired on a Waters Synapt G2i QTOF, with an expected <10ppm mass accuracy and 20000 resolution during routine measurements. One compound of interest is located at 3.66 min with an ionized molecule at m/z ([M+H]+) 480.27.

MS data files
CASMI_11012016_19.mzXML
CASMI_11012016_19.raw.zip
MS peak lists
MS1 peak list
MS2 peak list

Challenge 9

The challenge 9 data were acquired on a Waters Synapt G2i QTOF, with an expected <10ppm mass accuracy and 20000 resolution during routine measurements. One compound of interest is located at 1.39 min with an ionized molecule at m/z ([M+H]+) 395.19.

MS data files
CASMI_11012016_14.mzXML
CASMI_11012016_14.raw.zip
MS peak lists
MS1 peak list
MS2 peak list

Challenges 10-19

Challenges 10-19 were acquired on a Q Exactive Plus Orbitrap from Thermo Scientific, with <5 ppm mass accuracy and MS/MS resolution of 35,000 using electrospray ionisation. This data is a subset of natural products, endogenous metabolites and one synthetic hormone from the Category 2-3 data; for further acquisition details see here. Challenges 10-14 are in positive mode, as [M+H]+. Challenges 15-19 are negative mode, as [M-H]-.

MS peak lists
Challenges10to19_MS1.zip contains MS1 spectra extracted with Xcalibur
Challenges10to14_pos_txt.zip and Challenges10to14_pos_mgf.zip
Challenges15to19_neg_txt.zip and Challenges15to19_neg_mgf.zip
Challenge PRECURSOR_MZ ION_MODE RT nPeaks link
Challenge-10 114.0662 POSITIVE 0.412 6 Challenge-10.mzML
Challenge-11 195.0804 POSITIVE 11.341 19 Challenge-11.mzML
Challenge-12 223.0754 POSITIVE 11.465 16 Challenge-12.mzML
Challenge-13 345.2424 POSITIVE 12.203 118 Challenge-13.mzML
Challenge-14 303.2319 POSITIVE 14.844 31 Challenge-14.mzML
Challenge-15 445.1868 NEGATIVE 10.067 8 Challenge-15.mzML
Challenge-16 239.0350 NEGATIVE 10.874 7 Challenge-16.mzML
Challenge-17 775.6794 NEGATIVE 11.088 4 Challenge-17.mzML
Challenge-18 255.0299 NEGATIVE 11.840 4 Challenge-18.mzML
Challenge-19 669.4219 NEGATIVE 14.973 9 Challenge-19.mzML
Firefox users will have to right-click the link and chose "Save link as ..." to download the mzML, otherwise it will be opened in a browser window.