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ume (version 1.5.2)

check_mfd: Check format of molecular formula data

Description

Verify the correct usage of UME column names, existence of a unique peak identifier (peak_id), and a unique file/analysis name (file_id). Remove rows having missing values for either m/z (mz) or peak magnitude (i_magnitude).

Usage

check_mfd(mfd, ...)

Arguments

Value

A data.table containing the validated and standardized molecular formula data. The function checks column names, ensures the presence of essential variables (file_id, mz, m, ppm), renames isotope columns when needed, and adds missing columns if necessary. The returned data.table is the input object mfd, potentially modified in place.

See Also

Other check ume objects: as_peaklist(), check_formula_library()