Organic Mass Spectrometry

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Documentation for package ‘OrgMassSpecR’ version 0.5-3

• 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