Table 3 PubChem CID numbers and IUPAC names of the top 10 VOCs identified as important features for respiratory disease classification.

From: A baseline study of interpretable machine learning using GC-MS breath VOCs for classifying asthma, bronchiectasis, and COPD

PubChem CID

IUPAC names

19,602

2-pentylfuran

11,006

hexadecane

7874

2,2,4,4,6,6,8,8,10,10,12,12,14,14-tetradecamethyl-1,3,5,7,9,11,13-heptaoxa-2,4,6,8,10,12,14-heptasilacyclotetradecane

12,160

1-ethyl-4-methylbenzene

137,353

3-ethyl-3-[4-(hydroxyamino)phenyl]piperidine-2,6-dione

6,429,350

1-[(1R,7R)−4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone

2879

4-methylphenol

9231

Azulene

91,731,726

(4-trimethylsilyloxybenzoyl) 4-trimethylsilyloxybenzoate

6,041,429

E)−3-(2,4-dimethoxyphenyl)−1-(2-hydroxyphenyl)prop-2-en-1-one

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