HNMR Prediction

The NMR Predictor application is able to predict NMR spectra for standard organic molecules containing the most frequent atoms (molecules containing H, C, N, O, F, Cl, Br, I, P, S, Si, Se, B, Sn, Ge, Te and As atoms). The chemical shifts are estimated by a mixed HOSE- and linear model based on a topological description scheme and are in relation to the chemical shift of tetramethylsilane (δ(TMS)=0 ppm). 13C and 1H chemical shift training data were retrieved for training from the NMRShift Database. HNMR Prediction to discover the predicted 1H NMR spectrum of the molecule.

Options

Spin-Spin Coupling
Prediction considers spin-spin coupling; the result is splitting of signals into multiplets according to the interaction between two nuclei.
Implicit Hydrogen Mode
Hydrogens are displayed only on hetero and terminal atoms.
NMR Prediction Frequency
Sets the frequency of the NMR prediction. Select prediction frequency from the predetermined list. Prediction frequency influences the fine structure of the spectrum.
Measurement Unit
The chemical shift of tetramethylsilane (TMS) is set to zero, and all other chemical shifts are predicted relative to it.
Output format
  • JCAMP-DX: exports predicted spectrum to JCAMP-DX (jdx) file format.
  • NMR Spectrum fields: The NMR Spectrum field contains the relevant atom number (AN), value of chemical shift (vδ), unit of chemical shift (uδ), and multiplicity of the signal (M) in the following format:vδ1;uδ1,M1;AN1|vδ2;uδ2,M2;AN2|...|vδi;uδi,Mi;ANi.
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 predicted spectrum.

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Installation

To use this node in KNIME, install the extension ChemAxon/Infocom JChem Extensions Feature from the below update site following our NodePit Product and Node Installation Guide:

v5.3

A zipped version of the software site can be downloaded here.

Plugin provider: Infocom Corporation
Plugin version: 4.7.0.v240300
On NodePit since: 2024-07-09
Last update: 2024-11-18
Tags: Streamable
KNIME versions: v5.3, v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0

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