DESCRIPTION

Package: mspcompiler
Title: Compile Mass Spectral Libraries from Various Sources
Version: 0.1.4
Authors@R: 
    person(given = "Qizhi",
           family = "Su",
           role = c("aut", "cre"),
           email = "sukissqz@gmail.com",
           comment = c(ORCID = "https://orcid.org/0000-0002-8124-997X"))
Description: Mass spectral library is of great importance for annotating mass 
    spectrometry data. There are various libraries scatter around, be it 
    commercial like NIST library or publicly available such as MoNA and GNPS. 
    And yet, no tool is viable for compiling and organizing these libraries into
    a neat, well-organized, and up-to-date library. MS-DIAL is one of the 
    excellent open-source tools to process MS data, which uses a library in msp 
    format for annotation purpose. Since version 4.70, MS-DIAL is capable of
    viewing molecular structures making use of the SMILES field in the msp 
    library file. However, some ready-made msp files do not have the SMILES field.
    In the case of EI library, the msp file converted from the NIST library by 
    lib2nist does not contain the RI (retention index) field which is an 
    additional measure to increase the identification confidence in GC-MS data. 
    Moreover, the GNPS library is in mgf format and therefore has to be first
    converted into msp format and then combined with others. For this reason,
    the mspcompiler package aims to offer ways to compile and organize the latest
    mass spectral libraries into a well-organized msp file that can be better 
    used by other tools, mainly MS-DIAL. 
License: MIT + file LICENSE
Encoding: UTF-8
LazyData: true
Roxygen: list(markdown = TRUE)
RoxygenNote: 7.1.2
Imports: 
    ChemmineOB (>= 1.26.0),
    ChemmineR (>= 3.40.0),
    dplyr,
    future,
    future.apply,
    qdapRegex,
    readr,
    rio,
    rlang,
    rlist,
    stats,
    stringr,
    tibble,
    webchem
Depends: 
    R (>= 2.10)
Suggests: 
    rmarkdown,
    knitr,
    parallel,
    testthat (>= 3.0.0)
Config/testthat/edition: 3
URL: https://github.com/QizhiSu/mspcompiler
BugReports: https://github.com/QizhiSu/mspcompiler/issues
Remotes: 
    girke-lab/ChemmineR,
    girke-lab/ChemmineOB
VignetteBuilder: knitr