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Elemental Analysis

StreamableChemAxon/Infocom JChem Extensions version 4.3.0.v202000 by Infocom Corporation

The Elemental Analysis Plugin calculates basic descriptors related to the elemental composition of a molecule.

Options

Type
  • Mass: average molecular mass calculated from the standard atomic weights.
  • Exact mass: monoisotopic mass calculated from the weights of the most abundant natural isotopes of the elements.
  • Formula: chemical formula of the molecule according to the Hill system: the number of carbon atoms is indicated first, the number of hydrogen atoms next, and then the number of all other chemical elements subsequently, in alphabetical order. Isotopes (like Deuterium and Tritium) are not listed separately but counted together (e.g., deuterium and tritium atoms are counted as hydrogens). When the formula contains no carbon, all the elements, including hydrogen, are listed alphabetically. If the molecule contains an SRU or Repeating Unit S-group, it is taken into account and Polymer Formula is generated.
  • Isotope formula: gives the chemical formula of the molecule with separately listed isotopes, according to the Hill system.
  • Dot-disconnected formula: chemical formula of the molecule, with fragment formulae separated by dots (e.g. salts, counterions, solvent molecules).
  • Grouped dot-disconnected formula: chemical formula of the molecule, with the fragment formulae separated by dots and multiple fragments grouped together with the number of repetition.
  • Dot-disconnected isotope formula: chemical formula of the molecule, with the fragment formulae separated by dots and separately listed isotopes.
  • Mass spectrum: calculates the mass distribution of the input molecule(s) considering the relative abundance of the isotopes. The distribution is displayed as a spectrum, which is usually called the m/z:relative abundance spectrum in mass spectroscopy.
  • Composition: elemental composition given in weight percentage (w/w %), calculated from the atomic masses.
  • Isotope composition: elemental composition with separately listed isotopes (w/w %).
  • Atom count: number of all atoms in the molecule.
Use D / T symbols for Deuterium / Tritium
If unchecked (default), isotopes of hydrogen are displayed as 2H and 3H; otherwise D and T symbols are used.
Structure column
The structure column.

Input Ports

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Input table that contains structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Output Ports

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Output table that contains elemental.

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Workflows

Installation

To use this node in KNIME, install ChemAxon/Infocom JChem Extensions Feature from the following update site:

KNIME 4.3

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