Table 3.
Results measured by GPC and HSQC NMR spectroscopy and predicted by the PLS model for the validation set of kraft lignins. Predicted values are an average of two ATR‐FTIR measurements.[a]
| Property | EtOAc/MeOH | Acetone/MeOH | ||||||
|---|---|---|---|---|---|---|---|---|
| 0 % | 5 % | 10 % | 20 % | 30 % | 40 % | 50 % | ||
| M n [b] | measured | 710 | 1100 | 1400 | 2000 | 2500 | 2700 | 2400[c] |
| predicted | 690 | 1100 | 1600 | 2200 | 2800 | 3300 | 3700 | |
| M w [b] | measured | 1100 | 1900 | 2700 | 4400 | 8100 | 11 000 | 14 000[c] |
| predicted | 950 | 1600 | 2500 | 4300 | 7100 | 11 000 | 24 000 | |
| D | measured | 1.6 | 1.7 | 1.9 | 2.1 | 3.3 | 4.0 | 6.03[c] |
| predicted | 1.2 | 1.1 | 1.0 | 1.5 | 2.3 | 3.2 | 5.6 | |
| β‐O‐4 | measured | 1.5 | 3.3 | 5.5 | 8.5 | 9.6 | 13 | 12 |
| predicted | 1.2 | 3.7 | 6.0 | 8.3 | 10 | 12 | 12 | |
| β‐5 | measured | 0.7 | 1.2 | 2.2 | 3.0 | 3.5 | 4.2 | 3.6 |
| predicted | 0.5 | 1.5 | 2.3 | 3.1 | 3.8 | 4.0 | 4.1 | |
| β‐β | measured | 1.1 | 1.5 | 1.9 | 2.1 | 2.3 | 2.8 | 2.4 |
| predicted | 1.3 | 1.6 | 1.9 | 2.2 | 2.4 | 2.6 | 2.6 | |
| SB5 | measured | 9.4 | 9.7 | 7.9 | 4.5 | 5.1 | 4.1 | 3.2 |
| predicted | 10 | 8.4 | 6.6 | 5.0 | 3.7 | 2.8 | 1.8 | |
| SB1 | measured | 4.6 | 2.0 | 1.1 | 0.9 | 0.4 | 0.5 | 0.3 |
| predicted | 4.4 | 2.5 | 1.7 | 1.2 | 0.8 | 0.5 | 0.05 | |
[a] Values >1 reported to 2 significant figures, <1 reported to 1 significant figure. [b] Calculated from log[X]‐predicted values; see Table S6 for raw values. [c] Sample not fully soluble in THF after acetylation and values most likely underestimated with respect to the whole sample.