recetox-xmsannotator: simple annotation

[hechth]

Create a wrapper for the simple_annotation function.

Inputs

• peak metadata_table from recetox-aplcms
• compound_table -> tabular, csv, parquet
• adduct_table -> tabular, csv, parquet
• mass_tolerance in ppm -> float, needs to be converted to ppm for the tool as the tool does expect tolerances in Da

Outputs

• annotation table -> tabular

You can use this file as peak table input for parquet as test data
variable_metadata.zip