A collection of functions and scripts to read, process and analyse proton 1D NMR spectra.
Some examples of application of these methods can be seen in the published papers. 1, 2, 3
Main functionalities include data import (Bruker and nmrML formats supported), preprocessing (trimming, normalisation and scaling) and peak integration. Scripts for preprocessing, multivariate analysis and visualisation are also included in the repository.
1. Akhbari, P. et al. Differences between infected and noninfected synovial fluid: An observational study using metabolic phenotyping (or “metabonomics"). Bone Joint Res, 2021;10(2):85–95. https://doi.org/10.1302/2046-3758.101.BJR-2020-0285.R1
2. Akhbari, P. et al. Differences in the composition of hip and knee synovial fluid in osteoarthritis: a nuclear magnetic resonance (NMR) spectroscopy study of metabolic profiles. Osteoarthritis and Cartilage, Volume 27, Issue 12, 1768 - 1777. https://doi.org/10.1016/j.joca.2019.07.017
3. Graça, G., Desterro, J., Sousa, J. et al. Identification of putative biomarkers for leptomeningeal invasion in B-cell non-Hodgkin lymphoma by NMR metabolomics. Metabolomics 13, 136 (2017). https://doi.org/10.1007/s11306-017-1269-9