Abstract
NMR is a widely used analytical technique with a growing number of repositories available. As a result, demands for a vendor-agnostic, open data format for long-term archiving of NMR data have emerged with the aim to ease and encourage sharing, comparison, and reuse of NMR data. Here we present nmrML, an open XML-based exchange and storage format for NMR spectral data. The nmrML format is intended to be fully compatible with existing NMR data for chemical, biochemical, and metabolomics experiments. nmrML can capture raw NMR data, spectral data acquisition parameters, and where available spectral metadata, such as chemical structures associated with spectral assignments. The nmrML format is compatible with pure-compound NMR data for reference spectral libraries as well as NMR data from complex biomixtures, i.e., metabolomics experiments. To facilitate format conversions, we provide nmrML converters for Bruker, JEOL and Agilent/Varian vendor formats. In addition, easy-to-use Web-based spectral viewing, processing, and spectral assignment tools that read and write nmrML have been developed. Software libraries and Web services for data validation are available for tool developers and end-users. The nmrML format has already been adopted for capturing and disseminating NMR data for small molecules by several open source data processing tools and metabolomics reference spectral libraries, e.g., serving as storage format for the MetaboLights data repository. The nmrML open access data standard has been endorsed by the Metabolomics Standards Initiative (MSI), and we here encourage user participation and feedback to increase usability and make it a successful standard.
| Original language | English |
|---|---|
| Journal | Analytical Chemistry |
| Volume | 90 |
| Issue number | 1 |
| Pages (from-to) | 649-656 |
| Number of pages | 8 |
| ISSN | 0003-2700 |
| DOIs | |
| Publication status | Published - 02.01.2018 |
Funding
This work was financed via the EU FP7 Project COSMOS Grant EC312941, Genome Canada and the Canadian Institutes of Health Research. I.A.L. and M.S.K. (rNMR) are supported by Alberta Innovates-Health Solutions (AIHS, Translational Health Department) and the Natural Sciences and Engineering Research Council (NSERC, Discovery Grant 04547). D.J., A. Moing, and C.D. thank MetaboHUB ANR-11-INBS-0010 for financing. A.R.J. and A.G. acknowledge funding from the UK's Biotechnology and Biological Sciences Research Council (BBSRC) Grant BB/M020282/1. R.M.S. acknowledges BBSRC Grant BB/M027635/1 and MRC UK MEDical BIOinformatics partnership Grant MR/L01632X/1. M.R.V. acknowledges BBSRC Grant BB/M019985/1 D.S., C.S., S.N., P.R.-S., and R.M.S. acknowledge the PhenoMeNal European Commission's Horizon2020 program, Grant 654241. This work was financed via the EU FP7 Project COSMOS Grant EC312941, Genome Canada and the Canadian Institutes of Health Research. I.A.L. and M.S.K. (rNMR) are supported by Alberta Innovates−Health Solutions (AIHS, Translational Health Chair) and the Natural Sciences and Engineering Research Council (NSERC, Discovery Grant 04547). D.J., A. Moing, and C.D. thank MetaboHUB ANR-11-INBS-0010 for financing. A.R.J. and A.G. acknowledge funding from the UK’s Biotechnology and Biological Sciences Research Council (BBSRC) Grant BB/M020282/1. R.M.S. acknowledges BBSRC Grant BB/M027635/1 and MRC UK MEDical BIOinformatics partnership, Grant MR/L01632X/1. M.R.V. acknowledges BBSRC Grant BB/M019985/1, D.S., C.S., S.N., P.R.-S., and R.M.S. acknowledge the PhenoMeNal European Commission’s Horizon2020 program, Grant 654241. We thank the late Ivano Bertini for his initial vision towards this standardization effort. The nmrML logo is copyrighted by nmrML.org.
Research Areas and Centers
- Academic Focus: Center for Infection and Inflammation Research (ZIEL)
