mztools

Look up standardized metabolite names, RefMet IDs, formulas, monoisotopic masses, InChIKeys and PubChem CIDs from pasted compound names.

Split a compound list into the fewest mixes in which every pair is resolved, isotope envelopes included.

Plot neutral masses in Kendrick space so homologous series spaced by a chosen repeat unit flatten into rows.

Fit calibration curve per compound and adduct, straight from a peak-area export or from a prepared matrix plus metadata. Back-calculates sample concentrations and ranks curves by their worst per-level bias. Users can choose models.