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Table 2 Overview of all volatile organic compounds studied with their respective retention time (RT), Kovats retention index (RI) and variable identification coefficients (VID) in the PACC model

From: Detection of Pseudomonas aeruginosa in sputum headspace through volatile organic compound analysis

Name

RT

KRI

VID

1R-α-pinene

8,872

937,3333

0.42

2,2,6-trimethyl-octane

9,363

963,52

0.42

dodecane

13,29

1200

0.40

terpinen-4-ol

13,03

1183,14

0.40

1-undecene

11,6

1091,77

0.37

3,7-dimethyl-1,6-octadien-3-ol

11,73

1099,704

0.32

2,6,7-trimethyl- decane

11,03

1058,378

0.31

indole

14,69

1296,944

0.31

toluene

5,377

759,4782

0.31

ethanol

1,746

< 600

0.31

3-hydroxy-2-butanone

4,261

697,5298

0.30

acetic acid

2,673

609,3811

0.28

amylene hydrate

3,046

630,086

0.27

caryophyllene

16,55

1438,148

0.26

1-methyl-4-(1-methylethyl)-cyclohexanol

12,95

1178,121

0.26

2,5-dimethyl-2,5-hexanediol

8,466

915,68

0.25

2-nonanone

11,56

1089,816

0.25

acetone

1,859

< 600

0.22

2-ethyl-1-hexanol

10,54

1029,248

0.22

2-heptanone

7,947

889,1041

0.21

2-ethoxy-2-methyl-propane

2,801

616,4863

0.21

phenylethyl alcohol

11,97

1115,187

0.18

1-octen-3-ol

9,66

979,36

0.18

4-methyl octane

7,46

865,5206

0.17

1-butanol, 3-methyl-, acetate

7,686

876,4649

0.15

1-butanol, 3-methyl-

4,796

727,2273

0.14

d-limonene

10,6

1032,445

0.14

Eucalyptol

10,64

1034,991

0.14

6-methyl-2-heptanone

9,192

954,4

0.14

Thymol

14,62

1292,222

0.12

Benzeneacetaldehyde

10,76

1042,214

0.12

2-hexanone

5,859

786,2337

0.11

2,4-dimethyl-1-heptene

7,004

843,4383

0.11

5-methyl-2-(1-methylethyl)-cyclohexanone

12,63

1157,529

0.10

2,4-dimethyl-heptane

6,599

823,8257

0.09

Pyrollidine

3,583

659,8945

0.08

2,3-dimethyl-heptane

7,3

857,7724

0.06

2,6-dimethyl-7-octen-2-ol

11,27

1072,114

0.05

3-methyl-2-pentanone

5,085

743,2695

−0.03

2-undecanone

14,61

1291,597

−0.04

3-octanone

9,737

983,4667

−0.08

methyl isobutyl ketone

4,806

727,7824

−0.08

phenol

9,733

983,2533

−0.12

3-methyl-3-buten-1-ol

4,686

721,1213

−0.14

2-pentyl-furan

9,89

991,6267

−0.15

3-methyl butanal

3,194

638,3014

−0.16

1-propanol

2,213

< 600

−0.19

3-methyl-, (ethyl ester) butanoic acid

7,213

853,5593

−0.20

octane

6,122

800,7264

−0.22

1-butanol

3,487

654,5656

−0.22

2-butanone

2,492

< 600

−0.23

2-pentanone

3,776

670,6078

−0.24

thiocyanic acid, methyl ester

4,188

693,4777

−0.24

2-methyl-,(ethyl ester) butanoic acid

7,151

850,5569

−0.26

2-methyl butanal

3,355

647,2384

−0.27

ethyl acetate

2,709

611,3794

−0.28

hexane

2,528

601,3322

−0.38

dimethyl tetrasulfide

13,5

1214,583

−0.43

dimethyl disulfide

4,878

731,7791

−0.46

dimethyl trisulfide

9,5

970,8267

−0.47

2-methyl-pentane

2,259

< 600

−0.59

  1. Volatile Organic Compounds (VOCs) were ranked according their VID with high values indicating a positive correlation with Pseudomonas aeruginosa infection and negative values indicating a negative correlation; KRI = Kovats Retention Index.