Unambiguous Metabolite Identification in High-Throughput Metabolomics by Hybrid 1H-NMR/ESI-MS1 Approach

Software · Tue Oct 18 00:00:00 EDT 2016

DOI:https://doi.org/10.11578/dc.20201005.1· OSTI ID:1329615 · Code ID:45900

The invention improves accuracy of metabolite identification by combining direct infusion ESI-MS with one-dimensional 1H-NMR spectroscopy. First, we apply a standard 1H-NMR metabolite identification protocol by matching the chemical shift, J-coupling and intensity information of experimental NMR signals against the NMR signals of standard metabolites in a metabolomics reference libraries. This generates a list of candidate metabolites. The list contains both false positive and ambiguous identifications. The software tool (the invention) takes the list of candidate metabolites, generated from NMRbased metabolite identification, and then calculates, for each of the candidate metabolites, the monoisotopic mass-tocharge (m/z) ratios for each commonly observed ion, fragment and adduct feature. These are then used to assign m/z ratios in experimental ESI-MS spectra of the same sample. Detection of the signals of a given metabolite in both NMR and MS spectra resolves the ambiguities, and therefore, significantly improves the confidence of the identification.

• Short Name / Acronym: Unambiguous Metabolite Identification in High-Thro
• Project Type: Open Source, Publicly Available Repository
• Site Accession Number: Battelle IPID 31014-E
• Software Type: Scientific
• License(s): Other
• Programming Language(s): Software is compiled and interpreted for the Java Virtual Machine (JVM) version 6 or higher.
• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE

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  Primary Award/Contract Number:

  AC05-76RL01830
• DOE Contract Number: AC05-76RL01830
• Code ID: 45900
• OSTI ID: 1329615
• Country of Origin: United States