TABLE 1.

Terminology of terms used in this study (alphabetical order).

Anchor point	A node in a molecular network, whose formal identification is based on NMR after targeted isolation or by comparison of two independent and orthogonal data with a pure standard (i.e., retention time and m/z) (level 1 identification according to the Metabolomic Standard Initiative (MSI) (Sumner et al., 2007)
Bar chromatogram	A bar plot reconstituted from peak descriptors obtained after LC-HRMS data processing. The peak height is represented in bar form, as a function of retention time. The chromatographic peak is thus represented in a centroid way. This depiction allows simplifying the original chromatogram and focusing on the intensity and mean retention time of the peaks
Cluster specificity percentage	In a FBMN, average of the specificity percentages of the features grouped in a cluster for a given herb
Component	A chemical compound, also called chemical constituent, specialized or secondary metabolite, or natural product
Feature-based molecular network (FBMN)	Incorporation of LCMS features information (m/z, retention time, intensity) in the molecular networking of MS/MS spectra. It allows, among others, to distinguish isomers and to integrate relative quantitative information. In a FBMN, a feature is equivalent to a node (Nothias et al., 2020)
Formula	A combination of several TCM herbs (Pei et al., 2013)
Marker	A defined chemical compound for an herbal material utilized for control purposes (WHO, 2007)
Multi-component signature	A series of analogue components that are specific to one herb in a formula
Specificity percentage	Relative height intensity of one feature in a multi-herb formula. The peak height of one aligned feature in one herb is divided by the sum of the heights in all herbs