COLMARppm

COLMARppm predicts 1H and 13C NMR chemical shifts of organic molecules and metabolites using an empirical prediction strategy to support metabolomics workflows.

Key Features:

• Aqueous Solution Training Library: The training library exclusively consists of high quality NMR spectra measured under standard conditions in aqueous solution.
• NMR Motif Information: The tool utilizes NMR motif information to improve prediction accuracy.
• Automated Assignment: The improved prediction accuracy is leveraged for the automated assignment of experimental chemical shifts for candidate structures.
• Speed: The tool provides predicted chemical shifts within seconds.

Scientific Applications:

• Unknown Metabolite Characterization: Predicting 1H and 13C chemical shifts of candidate compounds from databases such as the Human Metabolome Database (HMDB) for comparison with unknown metabolite chemical shifts.
• Metabolomics Workflow Integration: The tool can be directly incorporated into metabolomics workflows for chemical shift prediction and resonance assignment.
• Small Molecule Analysis: The tool is applicable to a wide range of small molecules beyond metabolites.

Methodology:

COLMARppm employs an empirical prediction strategy trained on high quality NMR spectra measured under standard conditions in aqueous solution, utilizing NMR motif information to predict 1H and 13C chemical shifts for candidate structures.