View source: R/library_messar.R
library_messar | R Documentation |
The function recommends substructures for an unknown spectrum
library_messar(
query_spectrum = NULL,
params.search = list(mz_search = 0.01, tops = 5),
params.query.sp = list(prec_mz = 100, use_prec = T, compound.type = "Metabolite")
)
query_spectrum |
Two-column data matrix. Two columns represent m/z and intensity of query tandem spectrum. At least 3 valid peaks should be provided |
params.search |
General parameters for matching fragments to
|
params.query.sp |
Parameters for matching an unknown spectra
|
Recommended substructures (ordered) as a two-column matrix: SMILES code and score
Youzhong Liu, Youzhong.Liu@uantwerpen.be
## Not run: url_test = "https://raw.githubusercontent.com/daniellyz/MergeION2/master/inst/spectra/caffeine.txt"
test = read.table(url_test, header = FALSE, sep=" ")
results = library_messar(query_spectrum = test, params.query.sp = list(prec_mz = 195.088, use_prec = T, compound.type = "Drug"))
## End(Not run)
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