A new workflow, algorithmic approach and software tool to analyze LC/MS and NMR samples in metabolomics

Summary of the technology

A new algorithm is able to greatly increase the power of any statistical test based on Liquid Chromatography Mass Spectroscopy (LC/MS) and Nuclear Magnetic Resonance (NMR) based metabolomic data. This software tool is able to construct prediction models in an almost fully automatic fashion. Built models contain a critical pre-processing step that improves dramatically the results of standard prediction algorithms. Partners to further develop the system and/ or to establish commercial agreements along with technical cooperation are sought.

Universitat Politècnica de Catalunya - UPC
Universitat Politècnica de Catalunya - UPC

The Challenge

LC/MS and NMR devices are widely used in metabolomic studies to analyze biological samples (urine or blood for examples). LC/MS and NMR output files are analyzed using a wide range of statistical tools that makes the whole process highly time-consuming.
Additionally, there is not a standard statistical processing method either for LC/MS or NMR samples in metabolomics.

The Technology

A new workflow to process LC/MS and NMR data files, has been developed. Using highly tuned peak aggregation measures on output data files; this algorithm improves the statistical power of the gathered data. As a consequence, better prediction results are obtained while maintaining the same experimental devices. This new algorithm is implemented in an almost fully automatized modularly designed software tool that allows performing metabolomic data analysis with almost no user intervention. A full data analysis can be run with just setting up some simple input parameters.

Current stage of development

The algorithm and software workflow is developed.

Applications and Target Market

Companies performing metabolomic data analysis.
Companies developing LC/MS and/or NMR software tools.
Companies developing LC/MS and/or NMR devices.

Innovative advantages

·  Better overall prediction performance for both LC/MS and NMR data analysis Improved detection of biomarkers Modularly designed (easy-to-integrate in any software tool) Almost fully automatized software (minimum user intervention)

Intellectual property status

  • Granted Patent
  • Patent application number :-

Related Keywords

  • Electronics, IT and Telecomms
  • Detection and Analysis methods
  • Analyses / Test Facilities and Methods
  • Biological Sciences
  • Computer Software Technology
  • Analytical and Scientific Instrumentation
  • Genetic Engineering / Molecular Biology
  • algorithm
  • biomarkers
  • metabolomics

About Universitat Politècnica de Catalunya - UPC

The Universitat Politècnica de Catalunya - BarcelonaTech is a public institution dedicated to higher education and research in the fields of engineering, architecture and science, which contributes its knowledge and expertise in order to increase scientific output, transfer its results to society and provide a network of scientific and technical state-of-the-art facilities and technology valorization services that place us at the leading edge of innovation and economic development.

The UPC has established itself as a driver of innovation and is the technology partner of choice for companies and organizations with which it develops projects and builds partnerships. A role borne out by the numerous agreements and research projects that have been set in motion by groups, organizations and laboratories; the creation of new technology-based companies; the generation and exploitation of patents, and the scientific and technical services UPC makes available to its environment in order to generate progress and employment.

The Technology Transfer Office (SGI) is responsible of Designing, coordinating and implementing research valorisation strategies, carrying out the protection policy of the research results, marketing these results through license contracts and designing and setting up the University's enterprise creation model in order to transfer the results of the research to the market, protect and commercialize these results, promote the culture of entrepreneurship and innovation, and create technology-based companies within the UPC environment.

Universitat Politècnica de Catalunya - UPC

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