QM Total-Line-Shape analysis (Underlined=Review, bolded=Recommended references)

  1. Laatikainen, R., Niemitz, M., Weber, U., and Sundelin, J., Hassinen, T., and Vepsäläinen, J., General Strategies for Total-Line-Shape Type Spectral Analysis of NMR Spectra Using Integral Transform Iterator, J.Magn.Reson. A120, 1-10 (1996).
  2. Soininen, P.P., Haarala, J., Vepsäläinen, J., Niemitz, M., Laatikainen, R., Strategies for Organic Impurity Quantification by 1H NMR spectroscopy: Constrained Total-Line-Shape Fitting, Anal.Chim.Acta (2005) 542, 178-185.
  3. Laatikainen R, Tiainen M, Korhonen S-P, Niemitz, M, "Computerized Analysis of High-resolution Solution-state Spectra" in Encyclopedia of Magnetic Resonance, eds R. K. Harris and R. E. Wasylishen, John Wiley: Chichester. Published 15th December 2011. (DOI: 10.1002/9780470034590.emrstm1226).
  4. Tiainen M, Soininen P, Laatikainen R, Quantitative Quantum Mechanical Spectral Analysis (qQMSA) of 1H NMR Spectra of Complex Mixtures and Biofluids, J.Magn.Reson., 2014, 242, 67-78.
  5. Laatikainen, R.; Laatikainen, P.; Tiainen, M.; Martonen, H.; Hakalehto, E. QUANTITATIVE QUANTUM MECHANICAL NMR ANALYSIS: THE SUPERIOR TOOL FOR ANALYSIS OF BIOFLUIDS. In Proceedings of the 1st Int. Electron. Conf. Metabolomics, 1–30 November 2016; Sciforum Electronic Conference Series, Vol. 1, 2016 , C005; doi:10.3390/iecm-1-C005

Analyses of complex spectra

  1. Kolehmainen, E., Laihia, K., Laatikainen, R., Vepsäläinen, J., Niemitz, M., Suontamo, R., Complete 1H NMR Spectral Analysis of the ABCDEFGHIJX3Y3 Spin System of b-Pinene, Magn.Reson.Chem., 35, 463-467 (1997).
  2. Niemitz, M., Laatikainen, R.,Chen, S-N., Kleps, R., Kozikowski, A., Pauli, G.F., Complete 1H NMR Spectral Fingerprint of Huperzine A, Magn.Reson.Chem. (2007), 45, 878-882.
  3. Tynkkynen T, Hassinen T, Tiainen M, Soininen P, Laatikainen R, Spectral analysis of proton nuclear magnetic resonance spectra of n-alkanes, Magn.Reson.Chem., 2012 (DOI 10.1002/mrc.3847).

Adaptive Spectral Libraries (ASL) & data-bases & prediction

  1. Mika Tiainen, Hannu Maaheimo, Matthias Niemitz, Pasi Soininen and Reino Laatikainen, Spectral Analysis of 1H Coupled 13C Spectra of the Amino Acids: Adaptive Spectral Library of Amino Acid 13C Isotopomers, Magn.Reson.Chem. (2008), 46, 125-137.
  2. Tiainen, M, Maaheimo, H Soininen, P, Laatikainen, R, 13C Isotope Effects on 1H Chemical Shifts: NMR Spectral Analysis of 13C-Labelled D-glucose and Some 13C-Labelled Amino Acids, Magn.Reson.Chem. (2010), 48, 117-122.
  3. Riihinen KR, Mihaleva V, Gödecke, Soininen P, Laatikainen R, Vervoort JM, Lankin D, Pauli G, Characterization of Vaccinium vitis-idaea L. flavonol glycosides by 1H NMR Fingerprinting, Phytochem.Anal., 2013, 24, 476-483.
  4. Mihaleva VV, te Beek T, van Zimmeren F, Moco S, Laatikainen R, Niemitz M, Korhonen S-P, Vriend G, van Driel MA, Vervoort J (2012), MetIDB – a reference metabolite database for compound identification using proton NMR spectra, Anal.Chem., 2013, 85, 8700-8707.
  5. Laatikainen R, Hassinen T, Lehtivarjo J, Tiainen M, Jungman J, Tynkkynen T, Korhonen S-P, Niemitz M, Poutiainen P, Jääskeläinen O, Väisänen T, Weisell J, Soininen P, Laatikainen P, Martonen H, and Tuppurainen K, Comprehensive Strategy for Proton Chemical Shift Prediction: Linear Prediction with Non-Linear Corrections, J.Chem.Inf.Model., 2014, 54, 419-430.

Historical landmarks

  1. Laatikainen, R., About the Reliability, Efficiency and Meaning of the Error Estimates of a LAOCOON3-Type NMR Analysis System., J.Magn.Reson., 27, 169-180 (1977).
  2. Schaefer, T., and Laatikainen, R., The Probable Planarity of 1,2-Dimethoxybenzene in Solution. Can.J.Chem., 61, 224-229 (1983).
  3. Laatikainen, R., Dipolar Couplings and Solvent Dependence of 1H,1H Spin-Spin Couplings for Naphtalene. Analysis of Spectra Containing Overlapping Lines, J.Magn.Reson., 78, 127-132 (1988).
  4. Laatikainen, R., Automated Analysis of NMR Spectra, J.Magn.Reson., 92, 1-9 (1991).
  5. Laatikainen, R., Ratilainen, J., Sebastian, R., and Santa, H., NMR Study of Aromatic-Aromatic Interactions for Benzene and Some Other Fundamental Aromatic Systems Using Alignment of Aromatics in Strong Magnetic Field, J.Am.Chem.Soc., 117, 11006-11010 (1995).