cfm_to_mzvault: Create a spectral library in mzVault format from CFM...

In gjgetzinger/cfmR: R Wrapper for calling the Competitive Fragmentation Modeling for Metabolite Identifiction (CFM-ID) algorithm

Description

Create a spectral library in mzVault format from CFM predicted spectra

Usage

cfm_to_mzvault(
  input_db,
  mol_tab,
  mol_idx,
  identifier_tab,
  cfmpred_pos,
  cfmpred_neg,
  ppm = 5
)

Arguments

input_db	A full path to a database file containing predicted spectra and molecules
mol_tab	The name of the table containing molecule information.
mol_idx	The name of the variable used for table indexing. Should match between spectra and molecule tables.
identifier_tab	(optional) The name of the table containing identifiers to append to the library records. Must contain an InChI Key column.
cfmpred_pos	The name of the table containing the CMF-ID positive ion predicted spectra.
cfmpred_neg	The name of the table containing the CFM-ID negative ion predicted spectra.
ppm	Part-per-million mass error to use for fragment ion matching.

gjgetzinger/cfmR documentation built on May 11, 2020, 1 p.m.