pJRES Binning Algorithm (JBA): a new method to facilitate the recovery of metabolic information from pJRES 1H NMR spectra

Andrea Rodriguez-Martinez , Rafael Ayala , Joram M Posma , Nikita Harvey , Beatriz Jiménez (1) , Kazuhiro Sonomura , Taka-Aki Sato , Fumihiko Matsuda (2) , Pierre Zalloua (3) , Dominique Gauguier (2, 4) , Jeremy K Nicholson , Marc-Emmanuel Dumas (5, 6, 7)

1 Department of surgery and cancer - Faculty of medecine
2 Kyoto University [Kyoto]
3 LAU - Lebanese American University
4 CRC - Inserm U1138 - Immunologie et Cancérologie Intégratives
5 Division of Computational and Systems Medicine, Imperial College London, London, SW7 2AZ, UK
6 Imperial College London - National Heart and Lung Institute
7 CNRS - Centre National de la Recherche Scientifique

Motivation: Data processing is a key bottleneck for 1 H NMR-based metabolic profiling of complex biological mixtures, such as biofluids. These spectra typically contain several thousands of signals, corresponding to possibly few hundreds of metabolites. A number of binning-based methods have been proposed to reduce the dimensionality of 1 D 1 H NMR datasets, including statistical recoupling of variables (SRV). Here, we introduce a new binning method, named JBA ("pJRES Binning Algorithm"), which aims to extend the applicability of SRV to pJRES spectra. Results: The performance of JBA is comprehensively evaluated using 617 plasma 1 H NMR spectra from the FGENTCARD cohort. The results presented here show that JBA exhibits higher sensitivity than SRV to detect peaks from low-abundance metabolites. In addition, JBA allows a more efficient removal of spectral variables corresponding to pure electronic noise, and this has a positive impact on multivariate model building Availability and implementation: The algorithm is implemented using the MWASTools R/ Bioconductor package.

Domains: Life Sciences [q-bio]

Andrea Rodriguez-Martinez, Rafael Ayala, Joram M Posma, Nikita Harvey, Beatriz Jiménez, et al.. pJRES Binning Algorithm (JBA): a new method to facilitate the recovery of metabolic information from pJRES 1H NMR spectra. Bioinformatics, 2018, 35, pp.1916 - 1922. ⟨10.1093/bioinformatics/bty837⟩. ⟨hal-03089366⟩