Simultaneous Quantification of 14 Compounds in Achillea millefolium by GC-MS Analysis and Near-Infrared Spectroscopy Combined with Multivariate Techniques

Table 1

14 selected compounds in A. millefolium which were used for building the NIR regression models.

Compound	Rt (min)	Name	Molecular formula	Molecular weight	Match quality	Relative content (mean %)	SE	SD
C1	20.4	n-Decanoic acid	C10H20O2	172.15	98	1.17	0.1	0.6
C2	23.9	2,5-bis (1,1-Dimethylethyl)-phenol	C14H22O	206.17	91	1.17	0.2	1.1
C3	31.1	cis,cis-7,10,-Hexadecadienal	C16H28O	236.21	99	0.80	0.1	0.6
C4	33.2	Neophytadiene	C20H38	278.3	99	2.44	0.4	2.6
C5	36.5	n-Hexadecanoic acid	C16H32O2	256.24	98	4.97	0.3	2.1
C6	41.2	3a,5,5a,9,9a,9b-Hexahydro-9-hydroxy-5a,9-dimethyl-3-methylene-naphtho[1,2-b]furan-2,6(3H,4H)-dione	C15H18O4	262.12	94	1.42	0.1	0.9
C7	41.7	(Z,Z)-9,12-octadecadienoic acid	C18H32O2	280.24	99	2.17	0.2	1.1
C8	41.8	(Z,Z,Z)-9,12,15-octadecatrienoic acid	C18H30O2	278.23	90	2.47	0.4	2.2
C9	42.0	Oleic acid	C18H34O2	282.26	97	3.07	0.2	1.3
C10	42.1	2-Methyl-Z,Z-3,13-octadecadienol	C19H36O	280.28	93	2.40	0.2	1.1
C11	42.3	Z,E-2,13-octadecadien-1-ol	C18H34O	266.26	99	1.34	0.1	0.6
C12	42.8	Octadecanoic acid	C18H36O2	284.27	99	2.17	0.2	1.0
C13	56.0	gamma-Sitosterol	C29H50O	414.39	99	3.72	0.4	2.6
C14	70.5	Stigmastan-3,5-dien	C29H48	396.38	98	2.50	0.2	1.4