Table 2.
Mean molecular mass, elemental groupings, and formula categorization of molecular formulae which correlated positively (r > 0, p < 0.01) with PARAFAC components C1–C4.
| Mean m/z (Da) | All Formulae | C1 | C2 | C3 | C4 | |||||
|---|---|---|---|---|---|---|---|---|---|---|
| 408 | % | 450 | % | 408 | % | 386 | % | 372 | % | |
| Total no. formulae | 6716 | 100 | 1980 | 29 | 2146 | 33 | 1761 | 26 | 1892 | 28 |
| CHO only | 2960 | 100 | 1122 | 37 | 1465 | 50 | 375 | 13 | 460 | 16 |
| CHON | 2494 | 100 | 842 | 34 | 238 | 10 | 986 | 39 | 952 | 38 |
| CHOS | 1531 | 100 | 55 | 3 | 462 | 32 | 528 | 34 | 628 | 41 |
| CHOP | 251 | 100 | 36 | 14 | 22 | 9 | 55 | 24 | 58 | 25 |
| Contains N,S and/or P | 3756 | 100 | 858 | 28 | 681 | 24 | 1386 | 45 | 1432 | 48 |
| Black carbon | 587 | 100 | 166 | 28 | 371 | 64 | 8 | 1 | 16 | 3 |
| Polyphenols | 1140 | 100 | 543 | 47 | 651 | 58 | 49 | 4 | 60 | 5 |
| Highly unsaturated | 3668 | 100 | 1214 | 33 | 1089 | 31 | 1069 | 28 | 1037 | 28 |
| Unsaturated aliphatics | 909 | 100 | 14 | 1 | 9 | 1 | 473 | 52 | 587 | 65 |
| Saturated fatty acids | 100 | 100 | 10 | 9 | 4 | 3 | 24 | 24 | 24 | 25 |
| Sugars | 37 | 100 | 11 | 29 | 10 | 28 | 3 | 9 | 2 | 6 |
| Peptides | 275 | 100 | 22 | 8 | 12 | 4 | 135 | 50 | 166 | 62 |
Mean m/z is the intensity-weighted average mass (Da). Listed integers reflect the number of molecular formulae and percentages in parentheses represent the percent of peak intensity contributed by each classification of molecular formulae.