OrgMassSpecR0.5-3 package

Convert an Elemental Formula to a List

Calculate the molecular weight of an organic molecule.

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

Organic Mass Spectrometry

Plot Annotated Peptide Fragmentation Mass Spectrum

Read in MSP Formatted Mass Spectra

Read in a MSP Formatted Mass Spectrum

Non-Isothermal Retention Index Calculation

Similarity Between Two Mass Spectra

Write Spectra to the NIST MSP Text Format

Convert Concentration Basis

Convert peptide sequence.

Internal volume of tubing.

Predict Peptides Resulting from Enzymatic Digest

Plot a Chromatogram

Example Chromatograms

Example MALDI-TOF Spectrum of Nitrogen-15 Labeled Peptide

Example Peptide Fragmentation Spectrum

Example EI Fragmentation Spectra

Determine the Number of Backbone Amide Hydrogens

Solvent transit time.

Predict Peptide Fragment Ions

Isotopic Distribution of an Organic Molecule.

Isotopic Distribution of a Peptide Undergoing H-D Exchange

Isotopic Distribution of a Nitrogen-15 Labeled Peptide.