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 |