R: Organic Mass Spectrometry

# Organic Mass Spectrometry

## Documentation for package ‘OrgMassSpecR’ version 0.5-4

- DESCRIPTION file
- User guides, package vignettes and other documentation
- Package NEWS

## Help Pages

OrgMassSpecR-package | Organic Mass Spectrometry
ConvertConcentration | Convert Concentration Basis
ConvertPeptide | Convert peptide sequence.
DeadVolume | Internal volume of tubing.
Digest | Predict Peptides Resulting from Enzymatic Digest
DrawChromatogram | Plot a Chromatogram
example.chromatogram.multiple | Example Chromatograms
example.chromatogram.single | Example Chromatograms
example.sequence | Human Serum Albumin Amino Acid Sequence
example.spectrum.authentic | Example EI Fragmentation Spectra
example.spectrum.labeled | Example MALDI-TOF Spectrum of Nitrogen-15 Labeled Peptide
example.spectrum.peptide | Example Peptide Fragmentation Spectrum
example.spectrum.unknown | Example EI Fragmentation Spectra
ExchangeableAmides | Determine the Number of Backbone Amide Hydrogens
FlowTime | Solvent transit time.
FragmentPeptide | Predict Peptide Fragment Ions
IsotopicDistribution | Isotopic Distribution of an Organic Molecule.
IsotopicDistributionHDX | Isotopic Distribution of a Peptide Undergoing H-D Exchange
IsotopicDistributionN | Isotopic Distribution of a Nitrogen-15 Labeled Peptide.
ListFormula | Convert an Elemental Formula to a List
MolecularWeight | Calculate the molecular weight of an organic molecule.
MonoisotopicMass | Calculate the monoisotopic mass or monoisotopic m/z value of an organic molecule.
OrgMassSpecR | Organic Mass Spectrometry
PeptideSpectrum | Plot Annotated Peptide Fragmentation Mass Spectrum
ReadMspDirectory | Read in MSP Formatted Mass Spectra
ReadMspFile | Read in a MSP Formatted Mass Spectrum
RetentionIndex | Non-Isothermal Retention Index Calculation
SpectrumSimilarity | Similarity Between Two Mass Spectra
WriteMspFile | Write Spectra to the NIST MSP Text Format