Simulated Electron Impact Mass Spectra Dataset

A dataset containing simulated electron impact mass spectra with a structure similar to as they would be encountered in GC/MS analysis.

Usage

simulated_spectra

Format

The data consists of a sparse dgCMatrix matrix with 2000 rows corresponding to different compounds and 258 columns, corresponding to different mass fragments (m/z 41 to 298).

The 2000 rows correspond to different compounds and the 258 columns correspond to different mass fragments (given as column names). Simulated retention times (in mins) and retention indices are given as attributes attr(simulated_spectra, "RT") and attr(simulated_spectra, "RI").

Source

Tom Wenseleers, derived from actually measured GC/MS spectra.

Author

Tom Wenseleers tom.wenseleers@kuleuven.be \ Laboratory of Socioecology and Social Evolution, KU Leuven \ https://bio.kuleuven.be/eeb/tw/research \ ORCID: 0000-0002-1434-861X

Examples

if (FALSE) { # \dontrun{
data(simulated_spectra)
} # }