Abstract
An analysis of one and two-dimensional data sets using the so-called inverse Laplace transforms (ILT) and a discrete approach called Anahess is presented. Actually, the ILT is in mathematical terms an ill posed numerical inversion of Fredholm integrals with smooth kernels, meaning that several and very different solutions may fit the experimental data equally well. This inversion is referred to as an ILT in this book. The ILT and Anahess are fundamentally different methods for analysing the data, and the two methods are evaluated against each other on synthetic data sets. These data sets will represent the NMR data typically found from analysing real systems such as cheese or fluid saturated porous rock core plugs. Singular components and distribution are represented in the synthetic data sets. While the ILT algorithm fits the experimental data to a large set of fixed points in a grid, the Anahess algorithm minimizes the number of points, which are not fixed due to user defined grid as for the ILT algorithm. From the comparison, it will become obvious that both approaches have their benefits and drawbacks. Ultimately, user interpretation is required to decide which particular model fits the system better, either the Anahess algorithm, which fits a limited number of discrete components that are continuously variable, or the ILT algorithm, which assigns a larger set of components from a fixed grid.
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References
R.M. Cotts et al., Pulsed field gradient stimulated echo methods for improved NMR diffusion measurements in heterogeneous systems. J. Magn. Reson. 83(2), 252–266 (1969). 1989
R.F. Jr Karlicek, I.J. Lowe, A modified pulsed gradient technique for measuring diffusion in the presence of large background gradients. J. Magn. Reson. 37(1), 75–91 (1980). 1980
P.P. Mitra, B.I. Halperin, Effects of finite gradient-pulse widths in pulsed-field-gradient diffusion measurements. J. Magn. Reson. Ser. A 113(1), 94–101 (1995)
L.L. Latour, L.M. Li, C.H. Sotak, Improved PFG stimulated-echo method for the measurement of diffusion in inhomogeneous fields. J. Magn. Reson., Ser. B 101(1), 72–77 (1993)
G.H. Sørland, B. Hafskjold, O. Herstad, A stimulated-echo method for diffusion measurements in heterogeneous media using pulsed field gradients. J. Magn. Reson. 124(1), 172–176 (1997)
G.H. Sorland, D. Aksnes, L. Gjerdaker, A pulsed field gradient spin-echo method for diffusion measurements in the presence of internal gradients. J. Magn. Reson. 137(2), 397–401 (1999)
W.H. Press, Numerical Recipes in C++: The Art of Scientific Computing (Cambridge University Press, Cambridge, 2002)
J. Stepišnik, Validity limits of Gaussian approximation in cumulant expansion for diffusion attenuation of spin echo. Phys. B 270(1–2), 110–117 (1999)
P.P. Mitra, P.N. Sen, L.M. Schwartz, Short-time behavior of the diffusion coefficient as a geometrical probe of porous media. Phys. Rev. B 47(14), 8565–8574 (1993)
W.H. Press, Numerical Recipes 3rd Edition: The Art of Scientific Computing (Cambridge University Press, Cambridge, 2007)
F.S. Acton, Numerical Methods that Work (Mathematical Association of America, Washington, 1990)
C.L. Lawson, R.J. Hanson, Solving Least Squares Problems (Society for Industrial and Applied Mathematics, Philadelphia, Pennsylvania, 1995)
A.N. Tichonov, A.S. Leonov, in Ill-Posed Problems in Natural Sciences: Proceedings of the International Conference Held in Moscow, 19–25 Aug 1991. VSP (1992)
A.N. Tikhonov, Numerical Methods for the Solution of Ill-Posed Problems (Kluwer Academic Publishers, Berlin, 1995)
S.W. Provencher, CONTIN: a general purpose constrained regularization program for inverting noisy linear algebraic and integral equations. Comput. Phys. Commun. 27(3), 229–242 (1982)
S.W. Provencher, A constrained regularization method for inverting data represented by linear algebraic or integral equations. Comput. Phys. Commun. 27(3), 213–227 (1982)
S.W. Provencher, Inverse problems in polymer characterization: direct analysis of polydispersity with photon correlation spectroscopy. Die Makromolekulare Chemie 180(1), 201–209 (1979)
J. Butler, J. Reeds, S. Dawson, Estimating solutions of first kind integral equations with nonnegative constraints and optimal smoothing. SIAM J. Numer. Anal. 18(3), 381–397 (1981)
P. Berman et al., Laplace inversion of low-resolution NMR relaxometry data using sparse representation methods. Concepts Magn. Reson. Part A 42(3), 72–88 (2013)
Y.Q. Song et al., T1–T2 correlation spectra obtained using a fast two-dimensional laplace inversion. J. Magn. Reson. 154(2), 261–268 (2002)
R. Fletcher, M.J.D. Powell, On the modification of LDL T factorizations. Math. Comput. 28(128), 1067–1087 (1974)
B. Borchers, MATLAB routines for square root free Cholesky factorizations. http://infohost.nmt.edu/~borchers/ldlt.html
S. Gideon, Estimating the dimension of a model. Ann. Stat. 6(2), 461–464 (1978)
H. Akaike, A new look at the statistical model identification. IEEE Trans. Autom. Control 19(6), 716–723 (1974)
N. Sugiura, Further analysts of the data by akaike’s information criterion and the finite corrections. Commun. Stat. Theory Meth. 7(1), 13–26 (1978)
N. van der Tuuk Opedal, G.S. Johan Sjöblom, in Methods for Droplet Size Distribution Determination of Water-in-oil Emulsions using Low-Field NMR. Diffusion Fundamentals, vol. 7, (diffusion-fundamentals.org 9): pp. 1–29 (2009)
P.T. Callaghan, I. Furó, Diffusion-diffusion correlation and exchange as a signature for local order and dynamics. J. Chem. Phys. 120(8), 4032–4038 (2004)
K.E. Washburn, C.H. Arns, P.T. Callaghan, Pore characterization through propagator-resolved transverse relaxation exchange. Phys. Rev. E 77(5), 051203 (2008)
Y.-Q. Song, L. Zielinski, S. Ryu, Two-dimensional NMR of diffusion systems. Phys. Rev. Lett. 100(24), 248002 (2008)
S. Rodts, D. Bytchenkoff, Structural properties of 2D NMR relaxation spectra of diffusive systems. J. Magn. Reson. 205(2), 315–318 (2010)
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Appendix
Appendix
In the following a Matlab program is provided that perform a weighted linear fit on a data set.
When running the program above with a weighting of each data point as the intensity to a power of 4, I4, the fit will look like the one shown in Fig. 5.1.
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Sørland, G.H. (2014). Analysis of Dynamic NMR Data. In: Dynamic Pulsed-Field-Gradient NMR. Springer Series in Chemical Physics, vol 110. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-662-44500-6_5
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