Table 4.

Settings and parameters for feature annotation in Metaboscape.

Smart Formula Parameters
m/z tolerance	1 mDa (narrow), 3 mDa (wide)
mSigma	15 (narrow), 50 (wide)
Elements	CHNOPS
Upper formula	S1
Element ratio filters	Common
Electron configuration	Both
Analyte List Parameters
m/z tolerance	1 mDa (narrow), 3 mDa (wide)
Retention time tolerance	0.2 min (narrow), 0.4 min (wide)
mSigma	15 (narrow), 50 (wide)
Spectral Library Parameters
Libraries (polar metabolites)	In house library, Bruker MetaboBASE 3.0, GNPS export (downloaded July 2020)
Libraries (lipids)	In house library, Bruker MetaboBASE 3.0, MSDIAL LipidDB VS68 (neg and pos)
m/z tolerance	1 mDa (narrow), 3 mDa (wide)
mSigma	20 (narrow), 200 (wide)
MS/MS score	900 (narrow), 700 (wide)