msp2spectra: Example data for 'MetCirc': 'msp2spectra'

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

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 'MSpectra'.

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

MetCirc documentation built on Nov. 8, 2020, 8:26 p.m.