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Quantitative Quantum Mechanical Spectral Analysis (qQMSA) of Spectra of 1000+1 Chemical Shifts and Other Biological Systems
1 , 2 , * 3
1  Spin Discoveries Ltd., c/o Kuntokuja 6A6, FIN-70200 Kuopio, Finland
2  VTT Technical Res. Centre of Finland Ltd., P.O.Box 1000, FIN-02044 VTT, Espoo, Finland;
3  School of Pharmacy, University of Eastern Finland , P.O.Box 1627, FIN-70211Kuopio, Finland


The quantitative analysis of urine offers the greatest challenge for quantitative NMR (qNMR) of biofluids - as for any analytical method. It has been proposed that nearly 200 metabolites could be analyzed from a standard 1D 1H NMR spectrum [1] and it was also concluded that qNMR is the best method for urine profiling. The qNMR analysis is not straightforward and many approaches have been proposed for biofluids, but there is one, qQMSA [2], which is superior over the others, at least we believe so. qNMR analysis is based on the assumption that an NMR spectrum is a sum of the model spectra of its components [2]. In qQMSA the model spectra are prepared by fitting experimental spectra using the Quantum Mechanical (QM) theory, which is able to interpret even the smallest details of the spectra – but removing noise, impurity signals and other artefacts [2]. The QM models are field independent and pack effectively the spectral information. The QM models obtained from spectra measured at any field can be used as model for biofluid spectra measured at any other field. Simulation of our 212 metabolites and 1001 chemical shifts urine model takes < 0.5 sec/spectrum (if parallel simulation) and whole the analysis demands < 60 sec/spectrum – thus the speed is not anymore the bottle-neck in qQMSA. Our presentation describes essential features of qQMSA and the ChemAdder platform, developed specially for qQMSA, and reports the most recent results for the urine qQMSA. We also describe other novel applications, including metabolic flux analysis based on qQMSA of 2D HSQC spectra. See also

[1] Bouatra, S. et al. The human urine metabolome. PLoS ONE 8, e73076, 2013. [2] Tiainen M, Soininen P, Laatikainen R, Quantitative Quantum Mechanical Spectra Analysis (qQMSA) of 1H NMR Spectra of Complex Mixtures and Biofluids, J.Magn.Reson., 2014, 242, 67-78.

Keywords: Metabolomics; NMR; QMSA; urine; fluxomics
Comments on this paper
Pekka Laatikainen
Try ChemAdder
Dear conference participants,

The ChemAdder application is now available at

The ChemAdder includes various examples e.g. analysis of serum, cyclosporine and testosterone using QMSA.

Best regards ,
Pekka Laatikainen