Table 2 Summarized results of the blind chemical recognition test
Run | Peak | Target | Actual analyte | Reported analytes | Cell | tR (s) | Peak heights | ||
|---|---|---|---|---|---|---|---|---|---|
CA (fF) | CB (fF) | AD (mV) | |||||||
B1 | 1.1 | Yes | Hexane* | Hexane* | 2 | 48.7 | ≈0 | ≈0 | 4.46 |
1.2 | Yes | Heptane* | Heptane* | 2 | 82.5 | ≈0 | −0.21 | 4.40 | |
1.3 | Yes | Octane* | Octane* | 2 | 147.8 | ≈0 | −0.21 | 4.07 | |
1.4 | Yes | Nonane* | Nonane* | 3 | 38.2 | ≈0 | −0.47 | 6.85 | |
1.5 | Yes | Decane* | Decane* | 3 | 52.7 | 0.25 | −0.79 | 7.33 | |
1.6 | Yes | Undecane* | Undecane* | 3 | 80.6 | 0.42 | −1.33 | 6.50 | |
1.7 | Yes | Dodecane | Dodecane | 3 | 126.8 | 0.69 | −1.71 | 5.83 | |
B2 | 2.1 | Yes | Toluene* | Toluene* | 2 | 112.9 | 0.32 | −0.12 | 76.44 |
2.2 | Yes | Ethylbenzene* | Ethylbenzene* | 2 | 188.7 | 0.43 | −0.19 | 41.80 | |
2.3 | Yes | m-xylene | m-/p-xylene | 2 | 195.8 | 0.36 | −0.12 | 36.60 | |
o-X | Yes | o-xylene* | Reference, not reported | 2 | 220.5 | 6.29 | 1.61 | 214.18 | |
B3 | Unassigned | Yes | Isooctane | Not reported | |||||
3.1 | Yes | Pinacolone | Pinacolone, n-Propyl acetate | 2 | 80.8 | 0.95 | 1.56 | 41.08 | |
3.2 | Yes | 1-Nitropropane | 1-Nitropropane | 2 | 85.4 | 1.70 | 2.94 | ≈0 | |
B4 | 4.1 | No | 2-Methyl-2-pentanal | Chlorobenzene | 2 | 159.8 | 42.83 | 74.98 | 146.46 |
4.2 | N/A | Not present | Acetophenone | 3 | 63.0 | 1.07 | 1.21 | 2.92 | |
4.3 | Yes | 1-Nonanal | 2-nonanone*, 1-Nonanal, 1-Octanol, Phenylethyl alcohol | 3 | 76.3 | 45.15 | 50.01 | 40.06 | |
B5 | 5.1 | N/A | Not present | Ethylbenzene* | 2 | 188.3 | 1.76 | ≈0 | 117.30 |
5.2 | Yes | p-xylene | m-/p-xylene | 2 | 198.5 | 4.79 | −1.16 | 261.14 | |
o-X | Yes | o-xylene | Reference, not reported | 2 | 220.1 | 7.36 | 1.91 | 227.33 | |
5.3 | No | Chloroheptane | 2-Chlorotoluene, 2-Chlorophenol, 6-Methyl-2-heptanone | 2 | 275.0 | 16.19 | 22.49 | 16.47 | |
5.4 | No | 3-carene | 1,2,4-Trimethylbenzene, 1,4-Dichlorobenzene | 3 | 52.5 | 1.91 | −1.37 | 100.06 | |
B6 | 6.1 | Yes | sec-Butyl alcohol | Ethyl acetate, n-Butanal, Sec-butyl alcohol | 2 | 50.2 | 0.23 | 0.31 | 9.38 |
6.2 | N/A | Not present | n-Propyl acetate, Pinacolone, Acetic anhyrdide | 2 | 82.4 | 0.23 | 0.37 | 4.66 | |
6.3 | Yes | Pinacolyl alcohol* and Methyl isobutyl ketone | Pinacolyl alcohol*, Pyridine, Dibromoethane, Methyl isobutyl ketone | 2 | 97.6 | 7.78 | 12.70 | 82.94 | |
B7 | 7.1 | Yes | Butanone | 2,3-Butanedione, Butanone, Vinyl acetate, Methyl tert-butyl ether | 2 | 46.1 | 0.66 | 1.06 | 35.62 |
7.2 | Yes | Ethyl acetate* | Ethyl acetate*, n-Butanal, sec-Butyl alcohol | 2 | 50.7 | 0.46 | 0.65 | 13.69 | |
7.3 | Yes | Tetrahydrofuran* | Tetrahydrofuran*, Ethyl tert-butyl ether | 2 | 54.8 | 0.18 | ≈0 | 7.67 | |
7.4 | Yes | Cyclohexane* | Cyclohexane* | 2 | 66.5 | 0.09 | −0.41 | 41.44 | |
B8 | 8.1 | N/A | Not present | sec-Butyl alcohol, n-Butanal, 2-Butanone | 2 | 47.6 | 0.17 | 0.27 | 10.53 |
8.2 | Yes | 1-Butanol* | 1-Butanol*, 3-Methyl butanone, 2-Pentanone | 2 | 68.7 | 5.50 | 8.17 | 51.86 | |
8.3 | Yes | Butyl acetate* | Butyl acetate* | 2 | 151.5 | 4.13 | 5.96 | 17.73 | |
8.4 | Yes | Mesitylene* | Mesitylene* | 3 | 45.0 | 1.6 | −1.17 | 139.37 | |
8.5 | Yes | Nitrobenzene | Nitrobenzene | 3 | 63.6 | 23.10 | 30.76 | 10.78 | |