Write MSP file for NIST search — writeMSP • enviGCMS

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Write MSP file for NIST search

writeMSP(list, name = "unknown", sep = FALSE)

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Write MSP files for NIST search

writeMSP(
  ins,
  mz,
  name = "unknown",
  rt = NULL,
  rti = NULL,
  formula = NULL,
  ionmode = "positive",
  premz = NULL,
  ce = NULL,
  comment = NULL
)

>>>>>>> 3056ccf (update)

Arguments

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list: a list with spectra information
name: name of the compounds
sep: numeric or logical the numbers of spectra in each file and FALSE to include all of the spectra in one msp file

Value

none a MSP file will be created.

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ins: a intensity vector
mz: a vector for mass to charge ratio
name: name of the compounds
rt: retention time
rti: retention time index
formula: chemical formula
ionmode: ion mode, default positive
premz: precursor ion
ce: collision energy
comment: comments

Value

none a MSP file will be created at the sub folder working dictionary with name 'MSP'

>>>>>>> 3056ccf (update)

Examples

if (FALSE) {
ins <- c(10000,20000,10000,30000,5000)
mz <- c(101,143,189,221,234)
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writeMSP(list(list(spectra = cbind.data.frame(mz,ins))), name = 'test')
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writeMSP(ins,mz,'test')
>>>>>>> 3056ccf (update)
}