Workflow
Deduplicate
Collapse duplicate annotations using MS2 score, TotalGrade, class-aware adduct preferences, QC CV, missingness, and abundance.
Grouping
MS2 score filter
Adduct preferences
User-preferred adducts (comma-separated, highest first)
Class defaults reference
PC: [M+H]+ › [M+CH3COO]- › [M+HCOO]- › [M+Na]+ › [M+NH4]+
LPC: [M+H]+ › [M+CH3COO]- › [M+HCOO]- › [M+Na]+
SM: [M+H]+ › [M+CH3COO]- › [M+Na]+
PE: [M-H]- › [M+H]+ › [M+Na]+
LPE: [M-H]- › [M+H]+ › [M+Na]+
PI: [M-H]- › [M+NH4]+ › [M+H]+
LPI: [M-H]- › [M+H]+
PS: [M-H]- › [M+H]+
LPS: [M-H]- › [M+H]+
PG: [M-H]- › [M+H]+
LPG: [M-H]- › [M+H]+
PA: [M-H]- › [M+H]+
LPA: [M-H]- › [M+H]+
TG: [M+NH4]+ › [M+Na]+ › [M+H]+
DG: [M+NH4]+ › [M+Na]+ › [M+H]+
MG: [M+H]+ › [M+NH4]+ › [M+Na]+
CE: [M+NH4]+ › [M+Na]+ › [M+H]+
CER: [M+H]+ › [M-H]- › [M+Na]+
HEXCER: [M+H]+ › [M+Na]+ › [M-H]-
FA: [M-H]- › [M+H]+
LOD imputation (advanced)