R/data.R

In mssearchr: Library Search Against Electron Ionization Mass Spectral Databases

#' Mass spectra of alkanes
#'
#' @description
#'   Electron ionization mass spectra of alkanes from the MassBank database
#'   (version 2023.11).
#'
#' @format
#'   A list of nested lists. Each nested list is a mass spectrum. Each nested
#'   list contains the following elements (a more detailed description can be
#'   found in the official documentation of
#'   \href{https://github.com/MassBank/MassBank-web/blob/main/Documentation/MassBankRecordFormat.md}{MassBank}):
#'   \describe{
#'     \item{\code{name}}{A string. Name of the chemical compound analyzed.}
#'     \item{\code{synon}}{A character vector. Alternative chemical names. The
#'     element may be absent for certain mass spectra.}
#'     \item{\code{db_no}}{A string. Identifier of the MassBank record.}
#'     \item{\code{inchikey}}{A string. InChIKey.}
#'     \item{\code{inchi}}{A string. IUPAC International Chemical Identifier
#'     (InChI Code).}
#'     \item{\code{smiles}}{A string. SMILES string}
#'     \item{\code{spectrum_type}}{A string. MSn type of data.}
#'     \item{\code{instrument_type}}{A string. Type of instrument.}
#'     \item{\code{instrument}}{A string. Commercial name and manufacturer of
#'     instrument.}
#'     \item{\code{ion_mode}}{A string. Polarity of ion detection.}
#'     \item{\code{formula}}{A string. Chemical formula.}
#'     \item{\code{mw}}{A string. Nominal mass.}
#'     \item{\code{exactmass}}{A string. Exact mass.}
#'     \item{\code{comments}}{A string. Comments.}
#'     \item{\code{splash}}{A string. Hashed identifier of mass spectra.}
#'     \item{\code{library}}{A string. The name and version of the database.}
#'     \item{\code{mz}}{A numeric vector. Mass values of mass spectral peaks.}
#'     \item{\code{intst}}{A numeric vector. Intensities of mass spectral
#'     peaks.}
#'   }
#'
#' @source
#'   \href{https://github.com/MassBank/MassBank-data/releases/tag/2023.11}{MassBank (version 2023.11)}.
"massbank_alkanes"