Table 1.
List of 74 targeted analytes together with retention times in first and second dimensions (1tR, 2tR), and IT (experimental and reference NIST Chemistry WebBook, SRD 69 [https://webbook.nist.gov/chemistry/gc-ri/] values).
| Chemical Class | Compound Name | 1tR (min) | 2tR (sec) | Exp. IT | Ref. IT |
|---|---|---|---|---|---|
| Amino acids | Alanine TMS | 10.08 | 1.45 | 1103 | 1110 |
| Valine 2TMS | 13.56 | 1.70 | 1212 | 1215 | |
| Serine 2TMS | 15.06 | 1.98 | 1260 | 1266 | |
| Leucine 2TMS | 15.95 | 1.85 | 1288 | 1294 | |
| Threonine 2TMS | 16.22 | 1.95 | 1298 | 1305 | |
| Isoleucine 2TMS | 16.23 | 1.77 | 1299 | 1306 | |
| Glycine 3TMS | 16.48 | 1.74 | 1305 | 1310 | |
| Proline 2TMS | 16.50 | 1.80 | 1305 | 1304 | |
| Methionine TMS | 20.25 | 2.36 | 1422 | 1417 | |
| Aspartic acid 2TMS | 20.50 | 2.21 | 1430 | 1427 | |
| Pyroglutamic acid TMS | 23.25 | 3.44 | 1519 | 1515 | |
| Phenylalanine 2TMS | 26.40 | 2.06 | 1626 | 1624 | |
| Theanine TMS | 29.05 | 3.44 | 1721 | / | |
| Tyrosine 2TMS | 33.53 | 3.33 | 1892 | 1900 | |
| Tryptophan TMS | 40.39 | 3.45 | 2180 | 2186 | |
| Organic acids | Hexanoic acid TMS | 9.30 | 1.53 | 1075 | 1074 |
| Glycolic acid 2TMS | 9.30 | 1.63 | 1075 | 1077 | |
| Pyruvic acid 2TMS | 9.63 | 1.60 | 1085 | 1085 | |
| Oxalic acid 2TMS | 10.99 | 1.97 | 1129 | 1133 | |
| Hydroxybutyric acid TMS | 11.77 | 1.66 | 1156 | 1158 | |
| Malonic acid 2TMS | 13.28 | 1.96 | 1204 | 1201 | |
| Phosphoric acid 3TMS | 15.41 | 2.22 | 1271 | 1267 | |
| Succinic acid 2TMS | 16.87 | 1.99 | 1317 | 1314 | |
| Glyceric acid 3TMS | 17.24 | 1.79 | 1328 | 1330 | |
| Fumaric acid 2TMS | 18.04 | 1.91 | 1353 | 1353 | |
| Nonanoic acid TMS | 18.36 | 1.74 | 1363 | 1368 | |
| Ribonic acid TMS | 19.44 | 2.40 | 1396 | 1398 | |
| Malic acid 3TMS | 22.29 | 2.01 | 1488 | 1490 | |
| Adipic acid 2TMS | 22.95 | 2.05 | 1509 | 1510 | |
| Tartaric acid 4TMS | 26.60 | 1.93 | 1633 | 1640 | |
| Arabinonic acid TMS | 26.62 | 2.27 | 1634 | / | |
| Citric acid 4TMS | 31.60 | 2.05 | 1817 | 1815 | |
| Galactonic acid 6TMS | 35.78 | 1.83 | 1981 | 1989 | |
| Galactaric acid 6TMS | 36.97 | 1.92 | 2031 | 2024 | |
| Linoleic acid TMS | 41.12 | 1.93 | 2214 | 2212 | |
| Glucuronic acid 5TMS | 44.31 | 1.93 | 2367 | / | |
| Polyalcohols | Glycerol 3TMS | 15.38 | 1.59 | 1270 | 1278 |
| Xylitol 5TMS | 28.15 | 1.65 | 1688 | 1692 | |
| Arabinitol 5TMS | 28.44 | 1.69 | 1698 | 1702 | |
| Ribitol 5TMS | 28.88 | 1.67 | 1714 | 1717 | |
| Glucitol 6TMS | 34.21 | 1.72 | 1919 | 1927 | |
| Mannitol 6TMS | 34.27 | 1.73 | 1921 | 1925 | |
| Myo-Inositol 6TMS | 38.06 | 1.91 | 2078 | 2073 | |
| Sugars | Threonic acid 4TMS | 24.35 | 1.80 | 1556 | 1553 |
| Arabinose 4TMS | 27.27 | 1.71 | 1657 | / | |
| Ribose 4TMS | 27.68 | 1.71 | 1671 | 1668 | |
| Xylose 4TMS | 28.06 | 1.78 | 1685 | / | |
| Rhamnose 4TMS | 28.83 | 1.77 | 1712 | / | |
| Fructose 5TMS (anti) | 33.01 | 1.76 | 1871 | 1867 | |
| Fructose 5TMS (syn) | 33.33 | 1.79 | 1882 | 1885 | |
| Glucose 5TMS | 33.46 | 1.82 | 1890 | 1898 | |
| Mannose 6-phosphate 4TMS | 43.09 | 2.16 | 2309 | / | |
| Melibiose 8TMS | 47.03 | 1.90 | 2505 | 2512 | |
| Cellobiose 8TMS | 50.40 | 1.90 | 2685 | / | |
| Sucrose 8TMS | 51.17 | 3.06 | 2726 | 2730 | |
| Maltose 8TMS | 51.47 | 1.93 | 2736 | 2732 | |
| Galactinol 9TMS | 55.25 | 2.06 | 2937 | 2943 | |
| Methylxanthines | Caffeine TMS | 33.03 | 3.90 | 1872 | 1880 |
| Theobromine TMS | 33.81 | 4.05 | 1902 | / | |
| Flavan-3-ols | Catechin 5TMS | 53.33 | 2.41 | 2835 | 2840 |
| Epicatechin 5TMS | 53.75 | 2.27 | 2863 | / | |
| Gallocatechin 6TMS | 54.33 | 2.17 | 2884 | / | |
| Epigallocatechin 6TMS | 54.50 | 2.32 | 2897 | 2903 | |
| Phenolic acids | Quinic acid TMS | 32.50 | 1.85 | 1852 | 1853 |
| Gallic acid 3TMS | 35.09 | 2.01 | 1954 | 1960 | |
| Caffeic acid 3TMS | 39.40 | 2.17 | 2136 | 2140 | |
| Chlorogenic acid 6TMS | 57.83 | 2.56 | 3074 | 3082 | |
| Others | (E)-Erythrono-1,4-lactone 2TMS | 18.76 | 2.55 | 1375 | 1380 |
| Xylonic acid lactone TMS | 26.42 | 2.50 | 1627 | 1627 | |
| Ribono-1,4-lactone 3TMS | 27.93 | 2.57 | 1680 | 1677 | |
| Mannofuranose, 6-deoxy 4TMS | 30.51 | 2.55 | 1776 | / | |
| N-Acetyl-D-glucosamine 4TMS | 37.92 | 2.32 | 2072 | / | |
| Galactose oxime 6TMS | 38.81 | 1.80 | 2110 | / | |
| 4-O-Coumaroyl-D-quinic acid, 5TMS | 56.58 | 2.89 | 3008 | 3012 |