Sept 8th, 2017
Update for Challenge 15 available, but will not count in evaluation.

Sept 4th, 2017
Updated mailling list and submission information.

Aug 23rd, 2017
The preliminary results have been sent out to participants, and are now available.

July 09th, 2017
We fixed the intensities in the TSV archive for challenges 046-243.

June 22nd, 2017
We added the Category 4 on a subset of the data files.

May 22nd, 2017
We have improved challenges 29, 42, 71, 89, 105, 106 and 144.

April 26th, 2017
The rules and challenges of CASMI 2017 are public now !

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

These challenges are used in Category 1, 2 and 3.

Challenges 1-45

Most of these challenges are plant-derived compounds and a few that are endogenous to humans. Note that some of these compounds may be charged in their natural state! Due to often unique distribution of some of the compounds, only limited metadata on the compounds’ origin are provided.

There are a few "unknown" compounds, i.e. structure search in e.g. PubChem or the SciFinder database results in no hits (as of 03/2017). The compounds are either unreported natural products (NP) or synthetic analogs of known natural products. The main idea behind inclusion of this subset is to test the ability of current approaches to identify structural analogs of known natural products. Thus, the structural modifications of known compounds are those that either occur or could conceivably occur in nature.

Update 20170522: We have fixed MS1 data for challenges 29 and 42

Update 20170908: We have fixed MS2 data for challenge 15, but due to the late timing will not count Challenge-15 in the evaluation.

Challenge data

The updated challenge-15 files are also available individually as TXT and MGF.

Analytical conditions

All challenge data were acquired on a Waters SYNAPT quadrupole/time-of-flight mass spectrometer using electrospray ionization. Typical mass accuracy is ≤10 ppm in the MS mode and ~10 ppm or 2.0 mDa in the MS/MS mode. Some low intensity ions may have accuracies outside of these limits. Most compounds were analysed using a generic LC method (Method A). Challenges analysed with different methods are indicated; the corresponding methods are listed below. The flow rate was always 0.2 mL/min. Challenge 28 was measured via direct infusion. Details (including some background information, mode, collision energies, method and retention times) are given in the summary below.

Challenge 1-45 information:

ChalNo Description Method RT ESI.Mode CollisionEnergy.eV. MS_files MSMS_files
1 Plant-derived A 13.80 Pos 15 challenge-001-ms.txt challenge-001-msms.txt
2 Isolated from the Fabaceae family A 19.30 Pos 20 challenge-002-ms.txt challenge-002-msms.txt
3 Plant-derived B 13.30 Pos 15 challenge-003-ms.txt challenge-003-msms.txt
4 Common natural product A 12.70 Pos 25 challenge-004-ms.txt challenge-004-msms.txt
5 Common natural product A 11.90 Pos 25 challenge-005-ms.txt challenge-005-msms.txt
6 Common natural product A 13.10 Pos 30 challenge-006-ms.txt challenge-006-msms.txt
7 Common natural product A 14.10 Pos 30 challenge-007-ms.txt challenge-007-msms.txt
8 Plant-derived A 13.60 Pos 20 challenge-008-ms.txt challenge-008-msms.txt
9 Isolated from the Fabaceae family A 18.90 Neg 25 challenge-009-ms.txt challenge-009-msms.txt
10 Plant-derived A 1.80 Pos 15 challenge-010-ms.txt challenge-010-msms.txt
11 Found in several plant species C 9.84 Pos 6-50 ramp challenge-011-ms.txt challenge-011-msms.txt
12 Plant-derived A 5.80 Pos 25 challenge-012-ms.txt challenge-012-msms.txt
13 Relatively common NP isolated from many plants A 12.40 Pos 25 challenge-013-ms.txt challenge-013-msms.txt
14 Relatively common plant-derived compound A 12.20 Neg 25 challenge-014-ms.txt challenge-014-msms.txt
15 Relatively common plant-derived compound A 13.60 Neg 25 challenge-015-ms.txt challenge-015-msms.txt
16 Isolated from hops A 14.90 Pos 15 challenge-016-ms.txt challenge-016-msms.txt
17 Isolated from multiple plant species D 5.10 Neg 15 challenge-017-ms.txt challenge-017-msms.txt
18 Isolated from Ferula species E 11.60 Pos 15 challenge-018-ms.txt challenge-018-msms.txt
19 Found in human fluids A 1.80 Pos 15 challenge-019-ms.txt challenge-019-msms.txt
20 Plant-derived A 5.80 Pos 25 challenge-020-ms.txt challenge-020-msms.txt
21 Identified in the Ranunculaceae family A 3.10 Pos 15 challenge-021-ms.txt challenge-021-msms.txt
22 Isolated from Ferula species A 25.10 Pos 6-50 ramp challenge-022-ms.txt challenge-022-msms.txt
23 Isolated from several plants F 9.70 Pos 15 challenge-023-ms.txt challenge-023-msms.txt
24 Identified in plants and human tissues A 1.80 Pos 15 challenge-024-ms.txt challenge-024-msms.txt
25 Product of endogenous metabolism A 1.80 Neg 15 challenge-025-ms.txt challenge-025-msms.txt
26 Isolated from multiple plant species G 20.30 Neg 25 challenge-026-ms.txt challenge-026-msms.txt
27 Isolated from Crotalaria species A 3.80 Pos 25 challenge-027-ms.txt challenge-027-msms.txt
28 Identified in various food preparations; artefact of sample processing Infusion - Pos 15 challenge-028-ms.txt challenge-028-msms.txt
29 Common constituent of fruit and vegetables A 9.20 Pos 15 challenge-029-ms.txt challenge-029-msms.txt
30 Relatively common NP isolated from many plants A 12.10 Pos 6-50 ramp challenge-030-ms.txt challenge-030-msms.txt
31 Plant-derived H 12.30 Neg 30 challenge-031-ms.txt challenge-031-msms.txt
32 Common plant-derived NP A 14.10 Pos 15 challenge-032-ms.txt challenge-032-msms.txt
33 Rare plant-derived NP A 7.30 Pos 15 challenge-033-ms.txt challenge-033-msms.txt
34 Rare plant-derived NP A 8.70 Pos 15 challenge-034-ms.txt challenge-034-msms.txt
35 Isolated from Apiaceae family. Extensive in-source fragmentation A 23.40 Pos 15 challenge-035-ms.txt challenge-035-msms.txt
36 Plant-derived C 15.30 Pos 25 challenge-036-ms.txt challenge-036-msms.txt
37 Isolated from Ferula species A 22.80 Pos 15 challenge-037-ms.txt challenge-037-msms.txt
38 Plant-derived A 19.40 Neg 25 challenge-038-ms.txt challenge-038-msms.txt
39 Identified in legumes A 18.10 Neg 15 challenge-039-ms.txt challenge-039-msms.txt
40 Common constituent of fruit and vegetables A 8.80 Neg 15 challenge-040-ms.txt challenge-040-msms.txt
41 Plant-derived C 17.60 Pos 25 challenge-041-ms.txt challenge-041-msms.txt
42 NP or synthetic analog A 1.80 Pos 15 challenge-042-ms.txt challenge-042-msms.txt
43 NP or synthetic analog A 10.50 Pos 15 challenge-043-ms.txt challenge-043-msms.txt
44 NP or synthetic analog A 1.80 Pos 15 challenge-044-ms.txt challenge-044-msms.txt
45 NP or synthetic analog F 2.80 Pos 15 challenge-045-ms.txt challenge-045-msms.txt

This table is also available as CSV download.

Chromatographic Methods:

Method Description
Method A YMC AQ 2.0x100 mm, 3µm; 10-95%MeCN/0.1%formic acid over 30 min
Method B Hypersil GOLD 2.0x150mm; 18-62%MeCN/0.1% formic acid over 12 min
Method C Hypersil GOLD 2.0x150mm; 6-65% MeCN/0.1% formic acid over 30 min
Method D XBridge 2.0x50mm; 20-80%MeCN/0.1% formic acid over 10 min
Method E Hypersil GOLD 2.0 x150mm; 50-95%MeCN/0.1% formic acid over 10 min
Method F Hypersil GOLD 2.0x150mm; 6-36%MeCN/0.1% formic acid over 30 min
Method G XBridge 2.0 x 50mm; 10-95%MeCN/0.1% formic acid over 30 min
Method H YMC AQ 2.0x100m; 50-95%MeCN/0.1% formic acid over 15 min