Table 1 VOCs reproducibly detected from SK-OV-3 cells

From: An engineered culture vessel and flow system to improve the in vitro analysis of volatile organic compounds

VOC

Chemical Class

SK-OV-3 vs Media FDR adjusted p-value

SK-OV-3 vs System Control FDR adjusted p value

Avg 1tR (s)

Avg 2tR (s)

RI

ID

Unknown 1b

 

3.51E-01

1.81E-02

685

0.83

677a

4

Unknown 2b

 

7.55E-02

1.81E-02

688

1.59

679a

4

2-Pentanone

Ketone

5.11E-01

1.89E-02

773

0.78

738a

2

Pyrroleb,c

Heteroaromatic

1.69E-02

5.42E-03

968

1.61c

853

2

n-Butyl acetate

Ester

1.81E-02

1.81E-02

1007

0.76

871

2

Unknown 3b

 

1.33E-01

1.15E-02

1083

0.63

905

4

Furfuralb

Other

1.15E-02

1.15E-02

1124

1.22

924

2

Hydrocarbon 1b

Hydrocarbon

1.61E-01

2.26E-02

1213

0.69

965

4

7,7-Dimethyl-1,3,5-Cycloheptatrieneb

Hydrocarbon

4.83E-01

1.84E-02

1216

0.80

967

2

Unknown 4

 

1.15E-02

1.15E-02

1303

0.93

1007

4

Dimethyl trisulfideb

Other

1.81E-02

1.81E-02

1353

0.90

1032

2

Anilineb

Functionalized Benzene

1.81E-02

1.81E-02

1406

1.49

1058

2

2,3,5,8-Tetramethyldecane

Hydrocarbon

4.58E-01

6.83E-01

1423

0.66

1066

3

2-Ethyl-1-hexanol

Alcohol

6.09E-02

1.15E-02

1451

0.88

1080

2

Phenolb,c

Alcohol

7.41E-03

7.41E-03

1505

0.18

1107

2

Unknown 5b

 

1.81E-02

1.81E-02

1513

1.01

1111

4

Unknown 6b

 

9.74E-01

4.88E-01

1528

0.85

1119

4

Unknown 7b

 

7.41E-03

5.27E-03

1575

0.74

1143

4

2-Nonanoneb

Ketone

9.90E-01

3.30E-01

1578

0.83

1145

2

Acetophenone

Ketone

4.91E-02

1.15E-02

1584

1.04

1148

2

3-Methylheptyl acetateb

Ester

2.93E-01

2.80E-02

1647

0.73

1181

3

Naphthaleneb

Aromatic Hydrocarbon

1.15E-02

1.15E-02

1801

1.01

1265

2

Succinic acid diisopropyl esterb

Ester

4.71E-02

1.81E-02

1856

0.83

1296

3

Unknown 8b

 

1.15E-02

1.15E-02

2031

0.85

1399

4

2,6,10-Trimethyldodecaneb

Hydrocarbon

2.94E-01

6.90E-01

2066

0.70

1421

3

Unknown 9b

 

7.41E-03

4.43E-01

2082

0.69

1431

4

Hydrocarbon 2b

Hydrocarbon

3.04E-01

5.72E-01

2102

0.71

1444

4

1-Dodecanolb

Alcohol

1.15E-02

1.15E-01

2232

0.87

1526

2

Unknown 10b

 

3.04E-01

8.00E-01

2381

0.59

1622

4

Unknown 11b

 

2.80E-02

1.15E-02

2442

1.20

1658

4

Ester 1b

Ester

5.27E-03

2.28E-01

2535

1.20

1699

4

  1. The compound name is presented first, followed by the functional group class. Bolded names indicate that the VOC was not detected in the media or system controls and have not been previously reported in vitro. The adjusted p value was calculated using a two-tailed student’s t-test, comparing the control and SK-OV-3 volatilomes post-filtering. The first (1tR) and second (2tR) dimension retention times are included, with the retention index calculated using a C8-C20 alkane standard mix. Finally, the VOC naming confidence level (ID) is reported according to previously established standards49.
  2. aExtrapolated RI from linear alkane series.
  3. bMean signal-to-noise ratio <200:1.
  4. cPeak drift.
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