Table 1.
Groups of features contributing to OPLS-DA analysis. ‘OPLS-DA order’ indicates rank of importance amongst all 345 modeled features; ‘predicted chemical formula’ was calculated from HR-MS, isotope patterns, and fractionation; ‘observed neutral monoisotopic mass’ was assigned by the Orbitrap instrument. Color code refers to figures 5–7.
| OPLS-DA order (of 345) | Predicted chemical formula | Observed neutral monoisotopic mass (Da) | Retention time (min) | Color code (see figures 5–7) |
|---|---|---|---|---|
|
| ||||
| 8 | C22H44O6 | 404.314 13 | 14.455 | Blue |
| 10 | C20H42O5 | 362.302 82 | 11.452 | Red |
| 12 | C26H52O6 | 460.375 93 | 17.269 | Purple |
| 19 | C18H38O5 | 334.271 49 | 9.289 | Black |
| 24 | C19H40O4 | 332.292 26 | 12.708 | Green |
| 2 | C20H43NO5 | 377.313 75 | 8.981 | Blue |
| 3 | C23H45N5O8 | 519.325 35 | 1.698 | Red |
| 4 | C22H43N5O2 | 409.340 01 | 10.335 | Purple |
| 9 | C21H41N5O2 | 395.324 26 | 9.348 | Black |
| 11 | C27H53N5O3 | 495.413 40 | 13.133 | Green |
| 5 | C83H163N4O15P3S | 1581.105 20 | 17.228 | Blue |
| 9 | C78H147N8O13P3S | 1529.002 29 | 9.348 | Red |
| 26 | C47H105N10O8P3S2 | 1094.676 85 | 2.062 | Purple |
| 27 | C55H122N8O17P2S | 1260.812 85 | 9.292 | Black |
| 31 | C90H163N8O17PS2 | 1723.131 88 | 14.911 | Green |