LigninGraphs: lignin structure determination with multiscale graph modeling

Table 1 Target versus simulated values of lignin structure for pine, poplar and miscanthus

Feedstock	Pine		Poplar		Miscanthus
Metrics	Experiments (this work)	Simulated	Experiments (this work)	Simulated	Experiments (literature [25, 34])	Simulated
H (%)	0	0	0	0.00	4	3.2
G (%)	100	100	37	37.7	46	48.0
S (%)	0	0	63	62.3	50	48.8
4-O-5 (%)	0	0	0	0	0	0
α-O-4 (%)	0	0	0	0	0	0
β-O-4 (%)	66	68.7	78	79.4	68	73.2
5-5 (%)	0.1	0	0.1	4.9	0	0
β-5 (%)	18	19.2	7	4.2	15	14.2
β-β (%)	16	12.1	15	11.7	17	12.6
APS^a		5.5		4.7		6.6
BC^b		0		0.02	0	0.0
N_MW(Da)^c		986		928	1240	1272

ISSN: 1758-2946