Compression of multidimensional NMR spectra allows a faster and more accurate analysis of complex samples.

We propose an approach to efficiently compress and denoise multidimensional NMR spectral data, improving their corresponding storage, handling, and analysis. This method has been tested with 2D homonuclear, 2D and 3D heteronuclear, and 2D phase-sensitive NMR spectral data and shown to be especially powerful for 2D NMR metabolomics studies.

[1]  A. Klimentov,et al.  BigData and computing challenges in high energy and nuclear physics , 2017 .

[2]  C. Lee,et al.  Medical big data: promise and challenges , 2017, Kidney research and clinical practice.

[3]  Chao Liu,et al.  Big data challenges in ocean observation: a survey , 2017, Personal and Ubiquitous Computing.

[4]  Igor V. Tetko,et al.  BIGCHEM: Challenges and Opportunities for Big Data Analysis in Chemistry , 2016, Molecular informatics.

[5]  Christoph Steinbeck,et al.  MetaboLights: An Open‐Access Database Repository for Metabolomics Data , 2016, Current protocols in bioinformatics.

[6]  Matej Oresic,et al.  Data standards can boost metabolomics research, and if there is a will, there is a way , 2015, Metabolomics.

[7]  Mehdi Mobli,et al.  Nonuniform sampling and non-Fourier signal processing methods in multidimensional NMR. , 2014, Progress in nuclear magnetic resonance spectroscopy.

[8]  Age K. Smilde,et al.  Principal Component Analysis , 2003, Encyclopedia of Machine Learning.

[9]  V. Marx.  Biology: The big challenges of big data , 2013, Nature.

[10]  David S. Wishart,et al.  HMDB 3.0—The Human Metabolome Database in 2013 , 2012, Nucleic Acids Res..

[11]  Caroline H. Johnson,et al.  Challenges and opportunities of metabolomics , 2012, Journal of cellular physiology.

[12]  J. Markley,et al.  rNMR: open source software for identifying and quantifying metabolites in NMR spectra , 2009, Magnetic resonance in chemistry : MRC.

[13]  P. G. Tahoces,et al.  Wavelet-based ultra-high compression of multidimensional NMR data sets. , 2004, Journal of magnetic resonance.

[14]  John L. Markley,et al.  Compression of NMR data. Application to two-dimensional NMR spectroscopy and imaging , 1988 .