msp2spectra {MetCirc} | R Documentation |
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 Spectra
.
msp2spectra
data.frame
data.frame
Thomas Naake, thomasnaake@googlemail.com
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