Version Compatibility

Reference examples tested with: pandas 2.2+, xcms 4.0+

Before using code patterns, verify installed versions match. If versions differ:

• Python: pip show <package> then help(module.function) to check signatures
• R: packageVersion('<pkg>') then ?function_name to verify parameters
• CLI: <tool> --version then <tool> --help to confirm flags

If code throws ImportError, AttributeError, or TypeError, introspect the installed package and adapt the example to match the actual API rather than retrying.

Metabolite Annotation

Database Matching by m/z

Goal: Generate putative metabolite identifications by matching observed m/z values against HMDB.

Approach: Convert m/z to neutral mass by subtracting adduct mass, then query HMDB within a specified ppm tolerance.