TABLE 1.
Co‐culture associated features using univariate and multivariate data analyses using PocheRmon package
| Detected m/z (ionization mode) | t R (min) | Matrix | Antibiotics | Statistical method | Presence in monoculture (MC) | Molecular formula (error, ppm) | Putative annotations with reported biological sources and adducts a |
|---|---|---|---|---|---|---|---|
| 243.7550 (−) | 1.0 | A | Both | OPLS‐DA | F, M | ||
| 254.9880 (+) | 1.1 | A | Both | OPLS‐DA | F, M | ||
| 433.0163 (−) | 9.0 | Both | No | Ttest, POChEMon | ND | ||
| 435.0291 (+) | 9.0 | L | No | Ttest | ND | ||
| 433.0172 (−) | 8.4 | L | No | Ttest (∞), POChEMon | ND | ||
| 273.0787 (−) | 11.0 | Both | No | Ttest (∞) | ND | ||
| 564.3306 (+) | 11.0 | L | No | OPLS‐DA | ND | ||
| 311.2244 (−) | 12.1 | A | Yes | POChEMon | F | C18H32O4 (5 ppm) | Sporogenic Psi Factor Cα (Mazur et al., 1991) or QMZ37‐I (Qiao et al., 2011) (Aspergillus) [M‐H]‐ |
| 418.0254 (−) | 13.0 | L | No | POChEMon | ND | C15H17N3O5S2 (−12 ppm) | Glionitrin B (Park et al., 2011) (Aspergillus) [M + Cl]− |
| 329.1390 (−) | 14.0 | L | Yes | Ttest | ND | C19H22O5 (−2 ppm) | Arahypin 2 or Arahypin 3 (Sobolev et al., 2011) (Aspergillus) [M‐H]− |
| 415.0061 (−) | 13.2 | L | No | Ttest (∞), POChEMon | ND | ||
| 544.3293 (+) | 11.5 | L | Yes | Ttest (∞) | M | ||
| 442.2601 (+) | 14.2 | L | Yes | Ttest | M | ||
| 606.3650 (−) | 15.2 | L | Yes | Ttest | ND | ||
| 522.5520 (+) | 16.1 | L | No | Ttest | ND b | ||
| 634.3363 (−) | 16.1 | L | No | OPLS‐DA | ND | ||
| 506.3265 (−) | 16.1 | L | No | POChEMon | ND | ||
| 509.2905 (−) | 17.0 | Both | No | OPLS‐DA | M | ||
| 544.4092 (−) | 17.0 | L | No | OPLS‐DA | ND | ||
| 581.3034 (−) | 16.3 | L | No | Ttest | F, M | ||
| 486.2516 (−) | 16.3 | L | No | OPLS‐DA | ND | C28H37NO4 (21 ppm) | Dodecahydro‐11a‐(1H‐indol‐3‐yl)‐1,3a,4,9‐tetramethyl‐8,11c‐methano‐11cH‐benzo[ef]furo[3,2‐c][1]benzoxepin‐3,8a(8H)‐diol (Forseth et al., 2012) (Aspergillus) [M + Cl]− |
| 580.3630 (−) | 17.2 | L | No | Ttest | ND | ||
| 563.3460 (−) | 17.2 | A | No | OPLS‐DA | M | ||
| 514.9216 (−) | 12.8 | L | No | Ttest, POChEMon | ND | ||
| 417.0203 (−) | 13.7 | L | No | Ttest (∞), POChEMon | F | C19H14N2O5S (−27 ppm) | 4‐Methylether‐4′‐sulfate‐xanthocillin X (Antibiotic BU 4704) (Takatsuki et al., 1968) (Aspergillus) [M + Cl]− |
| 419.2678 (−) | 16.4 | A | No | OPLS‐DA | M | ||
| 508.3407 (+) | 16.4 | L | No | OPLS‐DA | ND | ||
| 485.0060 (−) | 12.9 | L | No | Ttest (∞) | ND | ||
| 516.9162 (−) | 12.9 | L | No | Ttest (∞), POChEMon | ND | ||
| 417.0222 (−) | 12.9 | L | No | Ttest, POChEMon | F | C19H14N2O5S (−23 ppm) | 4‐Methylether‐4′‐sulfate‐xanthocillin X (Takatsuki et al., 1968) (Aspergillus) [M + Cl]− |
| 419.0378 (+) | 12.9 | L | No | Ttest, POChEMon | ND | ||
| 464.2782 (−) | 14.8 | L | No | OPLS‐DA | ND | ||
| 507.3061 (+) | 18.4 | L | No | OPLS‐DA | ND | ||
| 566.3484 (−) | 15.8 | L | No | POChEMon | M b | ||
| 509.2915 (−) | 17.6 | L | No | OPLS‐DA | ND | ||
| 542.9179 (+) | 15.9 | Both | No | Ttest (∞), POChEMon | ND | ||
| 542.9179 (−) | 15.9 | L | No | POChEMon | ND | ||
| 523.3067 (−) | 18.6 | A | No | OPLS‐DA | M | ||
| 444.4044 (+) | 22.2 | L | No | Ttest | ND | ||
| 509.9216 (−) | 16.9 | L | No | POChEMon | ND | ||
| 509.7083 (−) | 16.9 | L | No | POChEMon | ND | ||
| 509.2918 (−) | 18.7 | A | No | OPLS‐DA | ND | ||
| 542.4092 (+) | 18.8 | L | No | OPLS‐DA | ND | ||
| 655.5283 (+) | 27.2 | L | No | OPLS‐DA | M | ||
| 545.3470 (−) | 24.8 | A | Both | Ttest | ND | ||
| 802.6100 (+) | 26.7 | L | Yes | POChEMon | M | ||
| 584.4907 (+) | 26.8 | L | No | OPLS‐DA | ND | ||
| 566.4814 (−) | 27.8 | L | No | OPLS‐DA | ND | ||
| 568.4942 (+) | 27.8 | L | No | OPLS‐DA | ND |
Note: Features highlighted using Ttest method correspond to top 20 ones with fold changes higher than 2 with Student's t‐test p value below 5%. The OPLS‐DA method select up‐regulated features with variable importance in the projection (VIP) value higher than 2. Finally, the POChEMon method highlights features with SSrankProduct higher than 0.995. The drastic variable selection yielded low number of features highlighted by different analysis.
Abbreviations: A, detected in Agar; L, detected in Liquid medium; MC, monoculture; ND, not detected in any monoculture replicates; OPLS‐DA, orthogonal projection to latent structure discriminant analysis; POChEMon, Projected Orthogonalised CHemical Encounter MONitoring; ∞, de novo induced features according to Ttest.
Level 3 annotation quality was based on Metabolomics standard initiative (MSI; Sumner et al., 2007)—which correspond to an annotation based on mass and spectral accuracy of the MS1 spectrum and biological source consistency.
Detected in bacterial extracts.