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OrgMassSpecR (version 0.3-12)

Organic Mass Spectrometry

Description

Organic/biological mass spectrometry data analysis.

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Version

Install

install.packages('OrgMassSpecR')

Monthly Downloads

500

Version

0.3-12

License

BSD

Maintainer

Nathan Dodder

Last Published

May 17th, 2012

Functions in OrgMassSpecR (0.3-12)

FlowTime

Solvent transit time.

DeadVolume

Internal volume of tubing.

ConvertPeptide

Convert peptide sequence.

ExchangeableAmides

Determine the Number of Backbone Amide Hydrogens

example.chromatogram.single

Example Chromatograms

IsotopicDistributionHDX

Isotopic Distribution of a Peptide Undergoing H-D Exchange

MonoisotopicMass

Calculate the monoisotopic mass or monoisotopic m/z value of an organic molecule.

DrawChromatogram

Plot a Chromatogram

PeptideSpectrum

Plot Annotated Peptide Fragmentation Mass Spectrum

example.sequence

Human Serum Albumin Amino Acid Sequence

IsotopicDistributionN

Isotopic Distribution of a Nitrogen-15 Labeled Peptide.

ListFormula

Convert an Elemental Formula to a List

example.spectrum.unknown

Example EI Fragmentation Spectra

IsotopicDistribution

Isotopic Distribution of an Organic Molecule.

MolecularWeight

Calculate the molecular weight of an organic molecule.

ReadMspDirectory

Read in MSP Formatted Mass Spectra

FragmentPeptide

Predict Peptide Fragment Ions

example.spectrum.peptide

Example Peptide Fragmentation Spectrum

ReadMspFile

Read in a MSP Formatted Mass Spectrum

OrgMassSpecR-package

Organic/Biological Mass Spectrometry

RetentionIndex

Non-Isothermal Retention Index Calculation

example.spectrum.labeled

Example MALDI-TOF Spectrum of Nitrogen-15 Labeled Peptide

ConvertConcentration

Convert Concentration Basis

SpectrumSimilarity

Similarity Between Two Mass Spectra

WriteMspFile

Write Spectra to the NIST MSP Text Format

Digest

Predict Peptides Resulting from Enzymatic Digest