Allows the experimental mass spectra interactive visualization using the "plotly" graphical interface. Moreover, spectral peak-picking is performed. VisualSpec can be used to determine monoisotopic peak coordinates (m/z and Intensity) for a specific lipid sum compositions.
VisualSpec(path, mzmin = 0, mzmax = 0, span = 25)
| path | File path leading to the Tab Separated Value (TSV) text file (.txt) containing the m/z and Intensity values of each point of the experimental mass spectrum. |
|---|---|
| mzmin | The lower boundary of the spectrum m/z range. mzmin=0 is set as default. |
| mzmax | The upper boundary of the spectrum m/z range. mzmax=0 is set as default. Specifically, when mzmax=0, the full experimental m/z range is visualized. Conversely, if the user is interested in a specific spectral m/z range, the mzmin and mzmax need to be specified. |
| span | The "span" parameter value required by the "pick.peaks" function. This function is included in the "LIPIC" package, but belongs to the "ChemometricsWithR" package. |
A data frame containing the m/z and Intensity values related to peaks detected in the mass spectrum by the "pick.peaks" function.
Ron Wehrens: Chemometrics with R. Springer Verlag, Berlin Hei-delberg (2020). DOI: https://doi.org/10.1007/978-3-642-17841-2.
Carson Sievert: "Interactive Web-Based Data Visualization with R, plotly, and shiny" Chapman and Hall/CRC, 2020, https://plotly-r.com.