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Check spec_metadata for NIST format before exporting the MS/MS library

Source: R/table_checks.R
check_specdt_msp.Rd

Internal function

Usage

check_specdt_msp(spec_metadata = NULL)

Arguments

spec_metadata

a data frame containing the values to be including in the resulting .mgf file. In this case, this is the minimum mandatory information to be included.

Details

This functions aims to create a unique KEY to sort and iterate the compound table in order to match the keys created when MS/MS was imported in sort_compound_table().

The three main steps are:

  • Create a unique row key: Compound name + Polarity + CE

  • Check if there are any duplicated values

  • Sort the compound table by Name and CE value