Evaluate additional .msp fields

Internal function

Usage

add_attributes(msp_attribute, spec_metadata, msp_backbone)

Arguments

msp_attribute

a string with the name of an .msp field

spec_metadata

a data frame containing the .msp field values

msp_backbone

the constructed .msp string to export

Details

This internal function evaluate non-critical .msp fields to be included in the .msp file. This function will create an empty field if any of the evaluated fields are either listed as NA or missing in the metadata table.

The evaluated additional .msp fields are:

INCHIKEY

SMILES

CCS

COLLISIONENERGY

INSTRUMENTTYPE