msp2msp: Example data for 'MetCirc': 'msp2msp'

In PlantDefenseMetabolism/MetCirc: Navigating mass spectral similarity in high-resolution MS/MS metabolomics data

Description

convertMSP2MSP contains the object msp2msp that is a data frame in .MSP format, a typical format for MS/MS library building. Each entry consists of the metabolite name (NAME), the precursor mz (PRECURSORMZ), the retention time (RETENTIONTIME), number of peaks (Num Peaks), together with fragments and their intensity values. In the example used in the function convertMSP2MSP the matrix msp2msp is used to construct an object of class MSP.

Usage

msp2msp

Format

data.frame

Value

data.frame

Author(s)

Thomas Naake, [e-mail]

Source

http://prime.psc.riken.jp/Metabolomics_Software/MS-DIAL/, truncated .MSP file of GNPS MS/MS Negative (contains 22 entries): http://prime.psc.riken.jp/Metabolomics_Software/MS-DIAL/MSMS-GNPS-Curated-Neg.msp

PlantDefenseMetabolism/MetCirc documentation built on May 8, 2019, 2:52 p.m.