News

July 31st, 2014
The first articles appeared in the proceedings.

Feb 3rd, 2014
The organising committee has declared the winners.

Jan 15th, 2014
The automatic evaluation results are out.

Jan 15th, 2014
Check the authors information on the proceedings page.

Jan 1st, 2014
The solutions are online.

Dec. 3, 2013
The submission deadline is approaching fast! Please email submissions to casmi2013@massbank.jp

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!


Commended candidate structures for Category 2

Structures and details for highly commended candidates

The following table shows some candidate structures that were submitted by participants and selected manually by the organising committee as being very likely to produce spectral data very similar to the actual challenge data.

Challenge Data Compound Structure
Challenge3 Acetyl-Gln-Leu-amide
C13H24N4O4
PubChem: 23275745
ChemSpider: 10441833
Challenge3(Ile) Acetyl-Gln-Ile-amide
C13H24N4O4
PubChem: NA
ChemSpider: NA
Challenge4 Dihydrochalcone
C15H14O
PubChem: 64802
ChemSpider: 58334
Challenge4(4MP) 2-(4-Methylphenyl)-1-phenylethanone
C15H14O
PubChem: 242473
ChemSpider: 211960
Challenge4(2MP) 2-(2-Methylphenyl)-1-phenylethanone
C15H14O
PubChem: 349627
ChemSpider: 310375
Challenge5 Isoprothiolane
C12H18O4S2
PubChem: 39681
ChemSpider: 36283
Challenge5(propyl) Dipropyl 1,3-dithiolan-2-ylidenepropanedioate
C12H18O4S2
PubChem: 93254
ChemSpider: 84191
The information is also available as CSV for download

Summary of Rank by Challenge and Participant

This table show the ranks, where the participants had placed the compounds shown above among their candidate lists. If the submission did not contain the structure this is denoted as "-". If someone did not participate in a challenge, nothing is shown.

an es fa lr tm ds
challenge3 - 21 - 17 -
challenge3(ile) 1 21 - 2 -
challenge4 1 238 18 78 - -
challenge4(4mp) - 299 4 75 - -
challenge4(2mp) - 293 4 76 - -
challenge5 1 4 9 2 - 1
challenge5(propyl) 2 1 42 1 - -

Details per Challenge and Participant. See legend at bottom for more details

The details table is also available as CSV download. The individual submissions are identical as the ones for the actual contest, and are available for download.

participant challenge rank tc bc wc ec rrp p wbc wwc wec wrrp
an challenge3 - 1 - - - - - - - - -
es challenge3 21 335 0 314 21 0.97 0.00 0.00 0.90 0.10 0.90
fa challenge3 - 18 - - - - - - - - -
lr challenge3 17 370 2 353 15 0.98 0.01 0.01 0.91 0.07 0.92
tm challenge3 - 1 - - - - - - - - -
an challenge3(ile) 1 1 0 0 1 - 1.00 0.00 0.00 0.00 1.00
es challenge3(ile) 21 335 0 314 21 0.97 0.00 0.00 0.90 0.10 0.90
fa challenge3(ile) - 18 - - - - - - - - -
lr challenge3(ile) 2 370 0 368 2 1.00 0.01 0.00 0.99 0.01 0.99
tm challenge3(ile) - 1 - - - - - - - - -
an challenge4 1 1 0 0 1 - 1.00 0.00 0.00 0.00 1.00
ds challenge4 - 10 - - - - - - - - -
es challenge4 238 721 236 483 2 0.67 0.00 0.37 0.63 0.00 0.63
fa challenge4 18 1622 16 1604 2 0.99 0.00 0.04 0.95 0.00 0.96
lr challenge4 78 825 77 747 1 0.91 0.00 0.18 0.82 0.00 0.82
tm challenge4 - 1 - - - - - - - - -
an challenge4(4mp) - 1 - - - - - - - - -
ds challenge4(4mp) - 10 - - - - - - - - -
es challenge4(4mp) 299 721 298 422 1 0.59 0.00 0.46 0.54 0.00 0.54
fa challenge4(4mp) 4 1622 0 1618 4 1.00 0.00 0.00 0.99 0.01 0.99
lr challenge4(4mp) 75 825 74 750 1 0.91 0.00 0.17 0.83 0.00 0.83
tm challenge4(4mp) - 1 - - - - - - - - -
an challenge4(2mp) - 1 - - - - - - - - -
ds challenge4(2mp) - 10 - - - - - - - - -
es challenge4(2mp) 293 721 292 428 1 0.59 0.00 0.45 0.55 0.00 0.55
fa challenge4(2mp) 4 1622 0 1618 4 1.00 0.00 0.00 0.99 0.01 0.99
lr challenge4(2mp) 76 825 75 749 1 0.91 0.00 0.17 0.82 0.00 0.83
tm challenge4(2mp) - 1 - - - - - - - - -
an challenge5 1 3 0 2 1 1.00 0.42 0.00 0.58 0.00 1.00
ds challenge5 1 2 0 1 1 1.00 0.60 0.00 0.40 0.00 1.00
es challenge5 4 366 3 362 1 0.99 0.00 0.01 0.98 0.00 0.99
fa challenge5 9 2725 8 2716 1 1.00 0.00 0.03 0.97 0.00 0.97
lr challenge5 2 350 1 348 1 1.00 0.01 0.01 0.99 0.00 0.99
tm challenge5 - 1 - - - - - - - - -
an challenge5(propyl) 2 3 1 1 1 0.50 0.30 0.42 0.28 0.00 0.58
ds challenge5(propyl) - 2 - - - - - - - - -
es challenge5(propyl) 1 366 0 365 1 1.00 0.00 0.00 1.00 0.00 1.00
fa challenge5(propyl) 42 2725 40 2683 2 0.99 0.00 0.09 0.90 0.00 0.90
lr challenge5(propyl) 1 350 0 349 1 1.00 0.01 0.00 0.99 0.00 1.00
tm challenge5(propyl) - 1 - - - - - - - - -

Table legend:

rank
Absolute rank of correct solution
tc
Total number of candidates
bc
Number of candidates with a score better than correct solution
wc
Number of candidates with a score worse than correct solution
ec
Number of candidates with same score as the correct solution
rrp
Relative ranking position (1.0 is good, 0.0 is not)
p
Score of correct solution
wbc
Sum of scores better than correct solution
wwc
Sum of scores worse than correct solution
wec
Sum of scores equal to correct solution
wrrp
RRP weighted by the scores (1 is good)