COLMARppm: web-server tool for prediction of NMR chemical shifts

COLMARppm offers a swift and accurate solution to the longstanding challenges in metabolomics research. Unique features and capabilities position it as a crucial tool for researchers seeking to unlock unknown metabolites, contributing to health research

The Need
In the field of metabolomics research, the identification of unknown metabolites and their chemical structures presents a significant bottleneck. The limitations of current methods, particularly in predicting Nuclear Magnetic Resonance (NMR) chemical shifts in aqueous solutions, hinder progress in understanding complex biological systems. The vast number of unknown metabolites, absent from databases, impedes the comprehensive characterization required for advancements in health and disease research.

The Technology
Utilizing a unique training library comprised of high-quality NMR spectra measured under standard conditions, COLMARppm incorporates NMR motif information and leverages improved prediction accuracy for automated assignment of experimental chemical shifts for candidate structures. This technology addresses the challenges of accurately predicting NMR chemical shifts in aqueous solution, thus accelerating metabolite identification.

Commercial Applications
• Rapid chemical shift prediction for metabolites in databases like the Human Metabolome Database (HMDB).
• Automated assignment of experimental chemical shifts for a diverse range of small molecules.
• Integration into metabolomics workflows for streamlined and efficient analysis.
• Improved resonance assignment for compounds in complex biological samples.
• Facilitation of high-throughput metabolite identification in drug discovery.

• Unparalleled Accuracy: COLMARppm offers higher accuracy in NMR chemical shift prediction, surpassing existing methods and ensuring reliable results.
• Efficiency: With predictions provided within seconds, COLMARppm significantly expedites the metabolomics workflow, enhancing overall efficiency.
• Versatility: Applicable to a broad spectrum of small molecules.
• Automated Assignment: COLMARppm automates the assignment of experimental chemical shifts, reducing manual efforts.
• Integration Capabilities: Seamlessly incorporating into existing workflows, COLMARppm provides a user-friendly solution for researchers in various scientific domains.

A provisional patent application has been filed.

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