Chylla, R. A. and Markley, J. L.: Theory and application of the maximum likelihood principle to NMR parameter estimation of multidimensional NMR data, J. Biomol. NMR, 5, 245–258,
https://doi.org/10.1007/BF00211752, 1995.
a
Cobas, C. and Sýkora, S.: The Bumpy Road towards Automatic Global Spectral Deconvolution, Poster at 50th ENC Conference, Asilomar, CA, USA, 29 March–4 April 2009, p. 15706,
https://doi.org/10.3247/SL3Nmr09.003, 2009.
a,
b
Cobas, C., Seoane, F., and Sýkora, S.: Global Spectral Deconvolution (GSD) of 1D-NMR spectra, Poster at SMASH Conference, Santa Fe, NM, USA, 2–10 September 2008, p. 15706,
https://doi.org/10.3247/SL2Nmr08.011, 2008.
a,
b
Dalitz, F., Cudaj, M., Maiwald, M., and Guthausen, G.: Process and reaction monitoring by low-field NMR spectroscopy, Prog. Nucl. Mag. Res. Sp., 60, 52–70,
https://doi.org/10.1016/j.pnmrs.2011.11.003, 2012.
a,
b
Dashti, H., Westler, W. M., Tonelli, M., Wedell, J. R., Markley, J. L., and Eghbalnia, H. R.: Spin System Modeling of Nuclear Magnetic Resonance Spectra for Applications in Metabolomics and Small Molecule Screening, Anal. Chem., 89, 12201–12208,
https://doi.org/10.1021/acs.analchem.7b02884, 2017.
a
Grünwald, P. and van Ommen, T.: Inconsistency of Bayesian inference for misspecified linear models, and a proposal for repairing it, Bayesian Anal., 12, 1069–1103,
https://doi.org/10.1214/17-BA1085, 2017.
a
Kern, S., Meyer, K., Guhl, S., Gräßer, P., Paul, A., King, R., and Maiwald, M.: Online low-field NMR spectroscopy for process control of an industrial lithiation reaction–automated data analysis, Ana. Bioanal. Chem., 410, 3349–3360,
https://doi.org/10.1007/s00216-018-1020-z, 2018.
a,
b,
c
Kriesten, E., Alsmeyer, F., Bardow, A., and Marquardt, W.: Fully automated indirect hard modeling of mixture spectra, Chemometr. Intell. Lab., 91, 181–193,
https://doi.org/10.1016/j.chemolab.2007.11.004, 2008.
a,
b,
c,
d,
e,
f
Krishnamurthy, K.: CRAFT (complete reduction to amplitude frequency table) – Robust and time-efficient Bayesian approach for quantitative mixture analysis
by NMR, Magn. Reson. Chem., 51, 821–829,
https://doi.org/10.1002/mrc.4022, 2013.
a,
b,
c,
d,
e,
f
Krishnamurthy, K., Sefler, A. M., and Russell, D. J.: Application of CRAFT in two-dimensional NMR data processing, Magn. Reson. Chem., 55, 224–232,
https://doi.org/10.1002/mrc.4449, 2017.
a
Kung, S. Y., Arun, K. S., and Bhaskar Rao, D. V.: State-space and singular-value decomposition-based approximation methods for the harmonic retrieval problem, J. Opt. Soc. Am., 73, 1799–1811,
https://doi.org/10.1364/JOSA.73.001799, 1983.
a
Kuprov, I., Wagner-Rundell, N., and Hore, P. J.: Polynomially scaling spin dynamics simulation algorithm based on adaptive state-space restriction, J. Magn. Reson., 189, 241–250,
https://doi.org/10.1016/j.jmr.2007.09.014, 2007.
a,
b
Mallows, C. L.: Some theoretical results on Tukey's 3R smoother, in: Gasser, T. and Rosenblatt, M., Smoothing Techniques for Curve Estimation, Springer, Berlin, Heidelberg, Lecture Notes in Mathematics, vol. 757,
https://doi.org/10.1007/BFb0098491, 1979.
a
Marshall, I., Higinbotham, J., Bruce, S., and Freise, A.: Use of Voigt lineshape for quantification of
in vivo 1H spectra, Magnet. Reson. Med., 37, 651–657,
https://doi.org/10.1002/mrm.1910370504, 1997.
a,
b
Matviychuk, Y., von Harbou, E., and Holland, D. J.: An experimental validation of a Bayesian model for quantification in NMR spectroscopy, J.
Magn. Reson., 285, 86–100,
https://doi.org/10.1016/j.jmr.2017.10.009, 2017.
a,
b,
c,
d
Matviychuk, Y., Yeo, J., and Holland, D. J.: A field-invariant method for quantitative analysis with benchtop NMR, J. Magn. Reson., 298, 35–47,
https://doi.org/10.1016/j.jmr.2018.11.010, 2019.
a,
b,
c,
d,
e
Metz, K. R., Lam, M. M., and Webb, A. G.: Reference deconvolution: A simple and effective method for resolution enhancement in nuclear magnetic resonance spectroscopy, Concepts Magnetic Res., 12, 21–42,
https://doi.org/10.1002/(SICI)1099-0534(2000)12:1<21::AID-CMR4>3.0.CO;2-R, 2000.
a,
b
Mierisová, Š. and Ala-Korpela, M.: MR spectroscopy quantitation: A review of frequency domain methods, NMR Biomed., 14, 247–259,
https://doi.org/10.1002/nbm.697, 2001.
a
Mitchell, J., Gladden, L., Chandrasekera, T., and Fordham, E.: Low-field permanent magnets for industrial process and quality control, Prog.
Nucl. Mag. Res. Sp., 76, 1–60,
https://doi.org/10.1016/j.pnmrs.2013.09.001, 2014.
a,
b
Morris, G., Barjat, H., and Home, T. J.: Reference deconvolution methods, Prog. Nucl. Mag. Res. Sp., 31, 197–257,
https://doi.org/10.1016/S0079-6565(97)00011-3, 1997.
a
Osorio-Garcia, M. I., Sima, D. M., Nielsen, F. U., Himmelreich, U., and Van Huffel, S.: Quantification of magnetic resonance spectroscopy signals with lineshape estimation, J. Chemometr., 25, 183–192,
https://doi.org/10.1002/cem.1353, 2011.
a
Poullet, J. B., Sima, D. M., and Van Huffel, S.: MRS signal quantitation: A review of time- and frequency-domain methods, J. Magn. Reson., 195, 134–144,
https://doi.org/10.1016/j.jmr.2008.09.005, 2008.
a
Rubtsov, D. V. and Griffin, J. L.: Time-domain Bayesian detection and estimation of noisy damped sinusoidal signals applied to NMR spectroscopy, J. Magn. Reson., 188, 367–379,
https://doi.org/10.1016/j.jmr.2007.08.008, 2007.
a,
b,
c
Schoenberger, T., Menges, S., Bernstein, M. A., Pérez, M., Seoane, F., Sýkora, S., and Cobas, C.: Improving the Performance of High-Precision qNMR Measurements by a Double Integration Procedure in Practical Cases, Anal. Chem., 88, 3836–3843,
https://doi.org/10.1021/acs.analchem.5b04911, 2016.
a,
b
Sokolenko, S., Jézéquel, T., Hajjar, G., Farjon, J., Akoka, S., and Giraudeau, P.: Robust 1D NMR lineshape fitting using real and imaginary data in the frequency domain, J. Magn. Reson., 298, 91–100,
https://doi.org/10.1016/j.jmr.2018.11.004, 2019.
a
Tiainen, M., Soininen, P., and Laatikainen, R.: Quantitative Quantum Mechanical Spectral Analysis (qQMSA) of 1H NMR spectra of complex mixtures and biofluids, J. Magn. Reson., 242, 67–78,
https://doi.org/10.1016/j.jmr.2014.02.008, 2014.
a,
b
Tukey, J. W.: Exploratory Data Analysis, Addison-Wesley, Reading, MA, 1977. a
Vanhamme, L., Sundin, T., Van Hecke, P., and Van Huffel, S.: MR spectroscopy quantitation: A review of time-domain methods, NMR Biomed., 14, 233–246,
https://doi.org/10.1002/nbm.695, 2001.
a
White, H.: Consequences and Detectection of Misspecified Nonlinear Regression Models, J. Am. Stat. Assoc., 76, 419–433, 1981.
a,
b
