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OrgMassSpecR (version 0.5-4)
Organic Mass Spectrometry
Description
Organic/biological mass spectrometry data analysis.
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Version
0.5-4
0.5-3
0.5-2
0.4-6
0.4-4
0.4-3
0.3-12
0.3-5
0.2-2
Install
install.packages('OrgMassSpecR')
Monthly Downloads
500
Version
0.5-4
License
BSD_2_clause + file LICENSE
Maintainer
Nathan Dodder
Last Published
January 27th, 2026
Functions in OrgMassSpecR (0.5-4)
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PeptideSpectrum
Plot Annotated Peptide Fragmentation Mass Spectrum
ListFormula
Convert an Elemental Formula to a List
ReadMspFile
Read in a MSP Formatted Mass Spectrum
WriteMspFile
Write Spectra to the NIST MSP Text Format
example.chromatogram.single
Example Chromatograms
example.sequence
Human Serum Albumin Amino Acid Sequence
example.spectrum.labeled
Example MALDI-TOF Spectrum of Nitrogen-15 Labeled Peptide
example.spectrum.unknown
Example EI Fragmentation Spectra
example.spectrum.peptide
Example Peptide Fragmentation Spectrum
FlowTime
Solvent transit time.
ConvertConcentration
Convert Concentration Basis
FragmentPeptide
Predict Peptide Fragment Ions
Digest
Predict Peptides Resulting from Enzymatic Digest
IsotopicDistributionHDX
Isotopic Distribution of a Peptide Undergoing H-D Exchange
SpectrumSimilarity
Similarity Between Two Mass Spectra
DeadVolume
Internal volume of tubing.
ConvertPeptide
Convert peptide sequence.
DrawChromatogram
Plot a Chromatogram
ReadMspDirectory
Read in MSP Formatted Mass Spectra
RetentionIndex
Non-Isothermal Retention Index Calculation
IsotopicDistributionN
Isotopic Distribution of a Nitrogen-15 Labeled Peptide.
IsotopicDistribution
Isotopic Distribution of an Organic Molecule.
ExchangeableAmides
Determine the Number of Backbone Amide Hydrogens
MolecularWeight
Calculate the molecular weight of an organic molecule.
MonoisotopicMass
Calculate the monoisotopic mass or monoisotopic m/z value of an organic molecule.
OrgMassSpecR-package
Organic Mass Spectrometry