GenerateMSP: GenerateMSP

In JustinZZW/ImmsTools: Some tools for ion mobility mass spectrometry data processing

Description

Convert MS/MS spectra to MSP files

Usage

GenerateMSP(file_name = "./test.msp", cmp_name = NULL,
  precusormz = NULL, adduct = NULL, instrument_type = NULL,
  instrument = NULL, smiles = NULL, inchikey = NULL,
  inchikey1 = NULL, formula = NULL, polarity = c("Positive",
  "Negative"), ce = NULL, rt = NULL, ccs = NULL, zhulib_id = NULL,
  kegg_id = NULL, hmdb_id = NULL, pubchem_id = NULL, links = "",
  comment = "", spec = NULL)

Arguments

file_name	Required. The file name of MSP. The suffix of file name must be ".msp".
cmp_name	Required
precusormz	Required
adduct	Default: NULL
instrument_type	Default: NULL
instrument	Default: NULL
smiles	Default: NULL
inchikey	Default: NULL
inchikey1	Default: NULL
formula	Default: NULL
polarity	'Positive' or 'Negative'
ce	Default: NULL
rt	Default: NULL
ccs	Default: NULL
zhulib_id	Default: NULL
kegg_id	Default: NULL
hmdb_id	Default: NULL
pubchem_id	Default: NULL
links	Default: ”
comment	Default: ”
spec	Required. It should be in a dataframe, 1st: "mz", 2nd: "intensity"

Author(s)

Zhiwei Zhou

JustinZZW/ImmsTools documentation built on July 9, 2019, 9:32 a.m.