msp2spectra {MetCirc}R Documentation

Example data for MetCirc: msp2spectra

Description

convertMsp2Spectra contains the object msp2spectra 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 convertMsp2Spectra the data.frame msp2spectra is used to construct an object of class Spectra.

Usage

msp2spectra

Format

data.frame

Value

data.frame

Author(s)

Thomas Naake, thomasnaake@googlemail.com

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


[Package MetCirc version 1.18.0 Index]