Simulate the isotopic distribution of an organic molecule using the natural abundances of the isotopes.
● Data Source:
CranContrib
● Keywords:
● Alias: IsotopicDistribution
●
1 images
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ExchangeableAmides
(Package: OrgMassSpecR) :
Determine the Number of Backbone Amide Hydrogens
Determine the number of backbone amide hydrogens given a protein/peptide sequence. Used in hydrogen-deuterium exchange experiments.
● Data Source:
CranContrib
● Keywords:
● Alias: ExchangeableAmides
●
0 images
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IsotopicDistributionHDX
(Package: OrgMassSpecR) :
Isotopic Distribution of a Peptide Undergoing H-D Exchange
Simulates the isotopic distribution of a peptide undergoing hydrogen-deuterium exchange. Only the peptide backbone amides are labeled with deuterium.
● Data Source:
CranContrib
● Keywords:
● Alias: IsotopicDistributionHDX
●
1 images
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Convert single amino acid codes to an elemental formula or three letter codes.
● Data Source:
CranContrib
● Keywords:
● Alias: ConvertPeptide
●
0 images
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Plot a chromatogram, color the area under specified peak(s), and calculate the peak area(s).
● Data Source:
CranContrib
● Keywords:
● Alias: DrawChromatogram
●
2 images
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MonoisotopicMass
(Package: OrgMassSpecR) :
Calculate the monoisotopic mass or monoisotopic m/z value of an organic molecule.
Given an elemental formula, the relative atomic masses of the isotopes, and the charge state, determine the monoisotopic mass or monoisotopic m/z value.
● Data Source:
CranContrib
● Keywords:
● Alias: MonoisotopicMass
●
0 images
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RetentionIndex
(Package: OrgMassSpecR) :
Non-Isothermal Retention Index Calculation
Determine the non-isothermal (temperature-programmed) gas chromatographic retention index of a target compound based on the retention times of adjacent n-alkanes.
● Data Source:
CranContrib
● Keywords:
● Alias: RetentionIndex
●
0 images
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MolecularWeight
(Package: OrgMassSpecR) :
Calculate the molecular weight of an organic molecule.
Given an elemental formula and the average relative atomic masses of the elements, determine the molecular weight.
● Data Source:
CranContrib
● Keywords:
● Alias: MolecularWeight
●
0 images
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WriteMspFile
(Package: OrgMassSpecR) :
Write Spectra to the NIST MSP Text Format
Writes all spectra in the OrgMassSpecR data frame format to a single text file in NIST MSP format. The MSP files can be imported into the NIST MS Search program to make a custom seachable library.
● Data Source:
CranContrib
● Keywords:
● Alias: WriteMspFile
●
0 images
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Calculate the time required for a liquid to flow through a defined length of tubing. Intended for conventional-flow or nano-flow liquid chromatography.
● Data Source:
CranContrib
● Keywords:
● Alias: FlowTime
●
0 images
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