Repository to translate spectra to queries.
Here is what you minimally need:
-A file containing MS/MS spectra with associated skeleton information (or any other relevant chemical classification) provided as metadata. This structure information, stored in the metadata field "skeleton," allows the generation of queries specific to a given skeleton by extracting repetitive skeleton-specific fragmentation patterns. The MIADB file is provided as an example.
As the package is not (yet) available on CRAN, you will need to install with:
install.packages(
"SpectraToQueries",
repos = c(
"https://spectra-to-knowledge.r-universe.dev",
"https://bioc.r-universe.dev",
"https://cloud.r-project.org"
)
)To generate diagnostic ions queries from your spectra:
SpectraToQueries::spectra_to_queries()TODO
- The RforMassSpectrometry packages suite: https://doi.org/10.3390/metabo12020173