BioMed Research International / 2015 / Article / Tab 2

Research Article

Development and Mining of a Volatile Organic Compound Database

Table 2

Summary of clustering result and its descriptions related to chemical structures and biological activities.

Cluster ID (count)Description on chemical structuresRelated biological activities

Cluster 1 (55 VOCs)All compounds are terpenoids. 15 VOCs are monoterpenoids (10 carbon units) and 40 VOCs are sesquiterpenoids (15 carbon units).Anticholinesterase, antimicrobial, antioxidant, and defense.

Cluster 2 (33 VOCs)17 VOCs are alcohol, aldehyde, ketone, epoxide, and ester of terpenoids. The other VOCs are alcohol, aldehyde, carboxylic acid, ester, and ketone of straight-chain alkenes.Anticholinesterase, antimicrobial, and antioxidant.

Cluster 3 (41 VOCs)Alkanes. Biomarker.

Cluster 4 (18 VOCs)Alkenes. Antifungal.

Cluster 5 (21 VOCs)Aldehyde, ester, carboxylic acid, and ketone of C8–C18 alkanes. Anticholinesterase, antimicrobial, antioxidant, biomarker, and repellent.

Cluster 6 (25 VOCs)21 VOCs are alcohol and ether of C3–C8 alkanes. Plant growth enhancement and root growth inhibition and odor.

Cluster 7 (47 VOCs)45 VOCs are ester, carboxylic acid, ketone, and aldehyde of noncyclic C2–C9 alkanes.Attractant and biomarker.

Cluster 8 (15 VOCs)VOCs consist of epoxide, ethers, esters, and alcohols.

Cluster 9 (42 VOCs)24 VOCs are aromatic alcohols, carboxylic acids, esters, ketones, and ethers. 16 VOCs are aromatic compounds consisting of C and H atoms. One VOC consists of C, H, and Br atoms. One VOC is an alkane ester.Attractant.

Cluster 10 (14 VOCs)Aromatic compounds. 12 VOCs are heteroaromatic compounds that consist of one or more sulfur, nitrogen, or oxygen atoms. Biomarker.

Cluster 11 (30 VOCs)VOCs are quite diverse in chemical elements, C0–C6 small molecules.Biomarker.