Files in QizhiSu/mspcompiler
Compile Mass Spectral Libraries from Various Sources

.Rbuildignore

.gitignore

DESCRIPTION

LICENSE

NAMESPACE

R/data.R R/globals.R R/organize_libraries_EI.R R/organize_libraries_EI_and_MS2.R R/organize_libraries_MS2.R R/read_libraries.R R/read_structures.R R/write_msp.R README.Rmd README.md

data/EI.rda

data/MS2_mgf.rda

data/MS2_msp.rda

inst/EI.msp

inst/MS2.mgf

inst/MS2.msp

man/EI.Rd man/MS2_mgf.Rd man/MS2_msp.Rd man/assign_ri.Rd man/assign_smiles.Rd man/change_meta.Rd man/clean_ri_dat.Rd man/clean_user_dbu.Rd man/combine_mol2sdf.Rd man/complete_gnps.Rd man/extract_ri.Rd man/extract_structure.Rd man/read_lib.Rd man/read_multilibs.Rd man/remove_ri.Rd man/remove_rt.Rd man/reorganize_mona.Rd man/separate_polarity.Rd man/write_EI_msp.Rd man/write_MS2_msp.Rd

mspcompiler.Rproj

tests/testthat.R tests/testthat/test-read_lib.R

vignettes/.gitignore

vignettes/Compile_EI_and_tandem_mass_spectral_libraries.Rmd

vignettes/Lib2NIST_configuration.png

vignettes/Lib2NIST_define_subset.png

vignettes/check_number_of_spectra_nist.png

QizhiSu/mspcompiler documentation built on May 7, 2024, 4:25 a.m.

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