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55. A. Ikehata, C. Hashimoto, Y. Mikami, Y. Ozaki, Thermal phase behavior of triethylamine–
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47. L.G. Weyer, S.C. Lo, Spectra-structure correlations in the near-infrared, ed by J.M. Chalmers,
P.R. Griffiths, Handbook of vibrational spectroscopy, vol. 3 (Chichester, Wiley, 2002)
48. M.A. Czarnecki, D. Wojtków, K. Haufa, Rotational isomerism of butanols: infrared, nearinfrared and DFT study. Chem. Phys. Lett. 431, 294–299 (2006)
49. Kirchler, C.G., Pezzei, C.K., Be´ c, K.B., Mayr, S., Ishigaki, M., Ozaki, Y., Huck, C.W. Critical evaluation of spectral information of benchtop vs. portable near-infrared spectrometers:
quantum chemistry and two-dimensional correlation spectroscopy for a better understanding
of PLS regression models of the rosmarinic acid content in Rosmarini folium. Analyst 2017,
142, 455–464
50. Chalmers, J.M., Griffiths, P.R., (Eds.) Handbook of vibrational spectroscopy. Vol. 1, John Wiley
& Sons Ltd, 2002
51. Grabska, J., Be´ c, K.B., Ishigaki, M., Huck, C.W., Ozaki, Y. NIR spectra simulations by anharmonic DFT-saturated and unsaturated long-chain fatty acids. J. Phys. Chem. B 2018, 122,
6931–6944
52. O.M.D. Lutz, B.M. Rode, G.K. Bonn, C.W. Huck, The impact of highly correlated potential
energy surfaces on the anharmonically corrected IR spectrum of acetonitrile. Spectrochimica
Acta A 131, 545–555 (2014)
53. Grabska, J., Be´ c, K.B., Kirchler, C.G., Ozaki, Y., Huck, C.W. Distinct difference in sensitivity
of NIR vs. IR bands of melamine to inter-molecular interactions with impact on analytical
spectroscopy explained by anharmonic quantum mechanical study. Molecules 2019, 24, 1402
54. Be´ c, K.B., Grabska, J., Ozaki, Y., Hawranek, J.P., Huck, C.W. Influence of non-fundamental
modes on mid-infrared spectra. Anharmonic DFT study of aliphatic ethers. J. Phys. Chem. A
2017, 121, 1412–1424
55. A. Ikehata, C. Hashimoto, Y. Mikami, Y. Ozaki, Thermal phase behavior of triethylamine–
water mixtures studied by near-infrared spectroscopy: band shift of the first overtone of the
C-H stretching modes and the phase diagram. Chem. Phys. Lett. 393, 403–408 (2004)