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

msp2spectraR Documentation

Example data for 'MetCirc': 'msp2spectra'


'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'.






Thomas Naake,

Source, truncated .MSP file of GNPS MS/MS Negative (contains 22 entries):

tnaake/MetCirc documentation built on Dec. 7, 2022, 7:42 a.m.