QUANTITATIVE QUANTUM MECHANICAL NMR ANALYSIS: THE SUPERIOR TOOL FOR ANALYSIS OF BIOFLUIDS

Almost automatic quantitative analysis of biofluids is now behind only a few clicks from sample to EXCEL table after minimal sample preparation (move 0.3 ml sample into NMR tube and add buffer), without separations, calibration and reference materials, even for unknown compounds!  Each organic compound with protons gives a highly diagnostic and unique NMR spectrum which is practically identical with any spectrometer operating at certain field. A distinctive feature of high-resolution 1D NMR spectra is that even the most complex spectrum of a compound can be described by a few spectral parameters within experimental accuracy, employing a quantum mechanical theory. The NMR spectral parameters offer also a very efficient way to store the spectra in Adaptive Spectral Libraries (ASL), instead of variable quality experimental spectra. Once metabolite spectra have been measured and modelled in one magnetic field strength using Quantum Mechanical Spectral Analysis (QMSA), the spectra can be simulated in every detail in any other field and mixtures – to be used in quantification of the mixtures with ChemAdder software. The protocol has been applied so far to plasma [1], volatile fatty acids from biowaste [2] and slaughterhouse waste [3]. These projects and the software (see http://chemadder.com) are described in our presentation.

 [1]   M. Tiainen, P. Soininen, R. Laatikainen, Quantitative Quantum Mechanical Spectral Analysis (qQMSA) of ¹H NMR Spectra of Complex Mixtures and Biofluids,   J.Magn.Reson., 242, 67 (2014); [2] E. den Boer, A. Łukaszewska, W. Kluczkiewicz, D.  Lewandowska, K. King, T. Reijonen, T. Kuhmonen, A. Suhonen, A. Jääskeläinen, A. Heitto, R. Laatikainen, E. Hakalehto. Volatile fatty acids as an added value from biowaste, Waste Management, Available online, http://dx.doi.org/10.1016/j.wasman.2016.08.006; [3] S. Schwede, E. Thorin, J. Lindmark, P. Klintenberg, A. Jääskeläinen, A. Suhonen, R. Laatikainen, E. Hakalehto. Using slaughterhouse waste in a biochemical based biorefinery -results from pilot scale tests. Environmental Technology, Available online, http://dx.doi.org/10.1080/09593330.2016.1225128