Datasets:
dsadd4
/
UltraMS-MSnLib-Benchmark

Dataset card Data Studio Files
xet
 Community
1
formula
stringlengths
5
17
fold
stringclasses
3 values
n_spectra
int64
1
627
C54H78O27
test
15
C54H82O26
test
11
C54H86O17
test
13
C54H86O26
test
13
C54H88O24
test
21
C55H82O25
test
13
C55H99N13O9
test
2
C56H71N9O23S
test
19
C57H90O27
test
12
C58H96O27
test
7
C5H11NO2
test
4
C5H4F2N2O2
test
15
C5H5BBrNO2
test
17
C5H5ClN2O2
test
10
C5H6N2O2
test
67
C5H7N3O
test
10
C5H8O5
test
23
C5H9N3O4
test
5
C60H90N6O14
test
22
C60H98O28
test
7
C64H104O30
test
12
C67H106O28
test
14
C6H10N2O3
test
42
C6H10O3
test
7
C6H10O6
test
23
C6H11N3
test
13
C6H13NO4S
test
23
C6H14N2O
test
5
C6H14N2O2
test
57
C6H14N4O2
test
20
C6H3NO2S
test
18
C6H5Br2NO2
test
5
C6H5ClO2
test
8
C6H5N3O
test
8
C6H6N2O
test
10
C6H6N2O3S
test
15
C6H7NO3
test
33
C6H9NOS2
test
5
C70H112O31
test
5
C7H10N2O2
test
344
C7H10N2O3
test
89
C7H10N4O2S
test
33
C7H13N3O4
test
10
C7H13NO
test
5
C7H13NO4S
test
52
C7H17N2O2+
test
10
C7H5BrO3
test
5
C7H6FNO3
test
8
C7H6N2O4
test
5
C7H8N2O2S
test
21
C8H10ClNO5S2
test
8
C8H11BrN2O2S2
test
8
C8H11N5O3
test
23
C8H11NO4
test
4
C8H11NO4S2
test
30
C8H12N2O2
test
364
C8H13N3S
test
13
C8H14ClN5
test
8
C8H16N2O2S
test
8
C8H17N3O2
test
5
C8H20N+
test
8
C8H4Cl2N2O2
test
5
C8H6Br2O3
test
5
C8H6F2O3
test
19
C8H6F3NO2S
test
5
C8H6N2O2S
test
84
C8H7ClO2S
test
4
C8H7F2NO2
test
13
C8H7F2NO3
test
26
C8H7NO4S
test
5
C8H8Cl2N4
test
23
C8H8N2O3S
test
36
C8H8N2O4S2
test
8
C8H9N3O3S
test
5
C8H9NO
test
5
C9H10BrN5OS
test
13
C9H10ClN5O2
test
10
C9H10ClNO3
test
21
C9H10N2O2
test
76
C9H11BrN2O5
test
5
C9H11F2N3O4
test
45
C9H11F2NO3
test
18
C9H12F2N4O
test
14
C9H13ClN6
test
5
C9H13IN2OS
test
30
C9H13N3O5
test
71
C9H16N2O3
test
79
C9H19BN2O3
test
10
C9H23NO7P2
test
34
C9H5Br2NO2
test
5
C9H5BrClN3O2
test
10
C9H6BrNO2
test
5
C9H6ClN3O2
test
37
C9H6ClNO2
test
23
C9H6N2O3
test
75
C9H6O4
test
61
C9H7Br4N3
test
19
C9H7ClN2O2S
test
5
C9H7ClO3
test
13
C9H7F3O3S
test
3