Imperial College London

Emeritus ProfessorJeremyNicholson

Faculty of MedicineDepartment of Metabolism, Digestion and Reproduction

Emeritus Professor of Biological Chemistry



+44 (0)20 7594 3195j.nicholson Website




Ms Wendy Torto +44 (0)20 7594 3225




Office no. 665Sir Alexander Fleming BuildingSouth Kensington Campus






BibTex format

author = {Rodriguez-Martinez, A and Ayala, R and Posma, JM and Harvey, N and Jiménez, B and Sonomura, K and Sato, T-A and Matsuda, F and Zalloua, P and Gauguier, D and Nicholson, JK and Dumas, M-E},
doi = {bioinformatics/bty837},
journal = {Bioinformatics},
pages = {1916--1922},
title = {pJRES Binning Algorithm (JBA): a new method to facilitate the recovery of metabolic information from pJRES 1H NMR spectra},
url = {},
volume = {35},
year = {2019}

RIS format (EndNote, RefMan)

AB - Motivation: Data processing is a key bottleneck for 1H 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 1D 1H 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 1H 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: The algorithm is implemented using the MWASTools R/Bioconductor package. Supplementary information: Supplementary data are available at Bioinformatics online.
AU - Rodriguez-Martinez,A
AU - Ayala,R
AU - Posma,JM
AU - Harvey,N
AU - Jiménez,B
AU - Sonomura,K
AU - Sato,T-A
AU - Matsuda,F
AU - Zalloua,P
AU - Gauguier,D
AU - Nicholson,JK
AU - Dumas,M-E
DO - bioinformatics/bty837
EP - 1922
PY - 2019///
SN - 1367-4803
SP - 1916
TI - pJRES Binning Algorithm (JBA): a new method to facilitate the recovery of metabolic information from pJRES 1H NMR spectra
T2 - Bioinformatics
UR -
UR -
UR -
VL - 35
ER -