Table 4.
Results given by COSMO-RS: simulation of modeled molecules in different systems of extractions realized in the experimental part. Green (0), yellow (−0.1 ≤ x ≤ −0.99), red (−1 ≤ x ≤ −5).
| Extractions/Molecules | TAG LLL | TAG LOO | TAG OOO | DAG LGL | DAG LGO | DAG OGO | FFA18 1n9 | FFA18 2n6 | FFA 16 | PC LL | PC OL | PE LL | PE OL | Lanosterol | Ergosterol | 1.6 bd Glucan | 1.4 bd Glucan | Chitine | Glycerol | Histidine | Arginine | Glucose |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| D | −9.80 | −10.11 | −10.10 | −5.69 | −7.11 | −6.31 | −2.92 | −2.80 | −2.70 | 0.00 | 0.00 | −4.78 | −4.64 | −4.05 | −3.55 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| E | −5.99 | −6.28 | −6.28 | −3.14 | −4.33 | −3.66 | −0.14 | −0.45 | −0.23 | 0.00 | 0.00 | 0.00 | −0.28 | −2.30 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| F | −3.44 | −3.77 | −3.78 | −0.09 | −2.32 | −0.23 | −0.59 | −0.25 | −0.28 | 0.00 | 0.00 | −0.16 | −0.18 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| G | 0.00 | 0.00 | 0.00 | 0.00 | −0.38 | −0.05 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | −0.21 | −0.27 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| H | −0.04 | −0.05 | −0.05 | 0.00 | −0.07 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | −0.04 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| I | 0.00 | 0.00 | −0.09 | −0.08 | 0.00 | 0.00 | −0.03 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| J | 0.00 | −0.25 | −0.14 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| K | 0.00 | −0.09 | −0.06 | 0.00 | −0.07 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | −0.04 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| L | −6.97 | −6.97 | −6.63 | −3.59 | −4.83 | −4.15 | −0.43 | −0.19 | −0.27 | 0.00 | 0.00 | −2.51 | −2.34 | −2.65 | −2.13 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| M | −4.88 | −4.87 | −4.51 | −0.12 | −3.26 | −2.58 | −0.46 | −0.28 | −0.39 | 0.00 | 0.00 | −0.18 | −0.15 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | −0.08 | 0.00 | 0.00 | |
| N | −0.03 | 0.00 | −0.02 | −0.40 | −0.03 | −0.21 | −0.01 | 0.00 | −0.01 | 0.00 | 0.00 | 0.00 | 0.00 | −0.04 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Water | −23.96 | −24.57 | −24.55 | −15.09 | −17.26 | −16.23 | −8.18 | −7.99 | −7.67 | −7.86 | −5.92 | −14.56 | −14.13 | −10.05 | −9.19 | 0.00 | −1.01 | −0.21 | 0.00 | 0.00 | 0.00 | 0.00 |
| Ethanol | −2.41 | −2.40 | −2.26 | 0.00 | −0.03 | −0.08 | 0.00 | 0.00 | 0.00 | 0.00 | −0.27 | −0.16 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Ethyl acetate | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | −7.86 | −5.92 | −14.56 | −14.13 | −17.48 | −20.22 | 0.00 |
| Water | −23.96 | −24.57 | −24.55 | −15.09 | −17.26 | −16.23 | −8.18 | −7.99 | −7.67 | −7.86 | −5.92 | −14.56 | −14.13 | −10.05 | −9.19 | 0.00 | −1.01 | −0.21 | 0.00 | 0.00 | 0.00 | 0.00 |
Triglycerides: TAG LLL (R1: C18:2n-6, R2: C18:2n6, R3: C18:2n-6), TAG LOO (R1: C18:2n-6, R2: C18:1n9, R3: C18:1), TAG OOO (R1: C18:1n9, R2: C18:1n9, R3: C18:1n9); Diglycerides: DAG LGL (R1: C18:2n6, R2: C18:2n6), DAG LGO (R1: C18:2n6, R2: C18:1n9), DAG OGO (R1: C18:1n9, R2: C18:1n9); Free Fatty Acids: FFA 18:1n9, FFA 18 2n6 (R1: C18:2n6), FFA 16 (R1: C18:2n6); Phosphatidylethanolamine: PE LL (R1: C18:2n-6, R2: C18:2n6), PE LO (R1: C18:1n9, R2: C18:2n-6); Phosphatidylcholine: PC LL (R1: C18:2n-6, R2: C18:2n6), PC LO (R1: C18:1n9, R2: C18:2n-6); Sterols:Lanosterol, Ergosterol. Polysacharides: 1,6 bd, glucan, 1,4 bd, glucan, chitine. Glycerol. Amined acids: Histidine, Arginine. Sugar: Glucose.