Nonlinear-least-squares analysis of slow motional regime EPR spectra

Journal of Magnetic Resonance

Volumn 183, Issue 1, 2006, Pages 152-159

  Khairy, Khaled ^a,b   Budil, David ^a   Fajer, Piotr ^b  

^a NORTHEASTERN UNIVERSITY   (United States)

^b FLORIDA STATE UNIVERSITY   (United States)

Author keywords

EPR; Levenberg Marquardt; Nonlinear optimization; Simplex; Spectrum fitting

Indexed keywords

ALGORITHMS; DIFFUSION; MATHEMATICAL MODELS; OPTIMIZATION; TENSORS;

LEVENBERG-MARQUARDT; NONLINEAR OPTIMIZATION; SIMPLEX; SPECTRUM FITTING; STOCHASTIC LIOUVILLE EQUATION (SLE);

PARAMAGNETIC RESONANCE;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; COMPUTER SIMULATION; ELECTRON SPIN RESONANCE; MATHEMATICAL COMPUTING; METHODOLOGY; NONLINEAR SYSTEM; REGRESSION ANALYSIS; STATISTICAL ANALYSIS;

ALGORITHMS; COMPUTER SIMULATION; DATA INTERPRETATION, STATISTICAL; ELECTRON SPIN RESONANCE SPECTROSCOPY; LEAST-SQUARES ANALYSIS; MODELS, CHEMICAL; MODELS, MOLECULAR; NONLINEAR DYNAMICS; NUMERICAL ANALYSIS, COMPUTER-ASSISTED;

EID: 33750628069     PISSN: 10907807     EISSN: 10960856     Source Type: Journal    
DOI: 10.1016/j.jmr.2006.07.022     Document Type: Article

References (24)

1. Bard Y. Nonlinear Parameter Estimation (1974), Academic Press, New York
2. Kubo R., and Tomita K. A general theory of magnetic resonance absorption. J. Phys. Soc. (Jpn) 9 (1954) 888
3. Freed J.H. Theory of slow tumbling ESR spectra of nitroxides. In: Berliner L.J. (Ed). Spin Labeling: Theory and Applications (1976), Academic Press, New York 53
4. Budil D.E., Lee S., Saxena S., and Freed J.H. Nonlinear-least-squares analysis of slow-motion EPR spectra in one and two dimensions using a modified Levenberg-Marquardt algorithm. J. Magn. Res. A 120 (1996) 155
5. Budil D.E., Earle K.A., and Freed J.H. Full determination of the rotational diffusion tensor by electron paramagnetic resonance at 20 GHz. J. Phys. Chem. 97 (1993) 1294
6. Nelder J.A., and Mead R. A simplex method for function minimization. Comput. J. 7 (1965) 308
7. Powell M.J.D. An efficient method for finding the minimum of a function of several variables without calculating derivatives. Comput. J. 7 (1964) 155
8. Rechenberg I. Evolutionsstrategie (1973), Friedrich Frommann Verlag, Stuttgart
9. Golub G.H., and Van Loan C.F. Matrix Computations (1996), John Hopkins University Press, Baltimore
10. Marquardt D.W., Bennett R.G., and Burrell E.J. Least squares analysis of electron paramagnetic resonance spectra. J. Mol. Spectrosc. 7 (1961) 269
11. Marquardt D.W. An algorithm for least squares estimation of nonlinear parameters. J. Soc. Ind. Appl. Math 11 (1963) 431
12. Moré J.J. Numerical Analysis. In: Watson G.A. (Ed). Lecture Notes in Mathematics vol. 630 (1977), Springer, Berlin 105
13. Fajer P.G., Bennett R.L.H., Polnaszek C.F., Fajer E.A., and Thomas D.D. General method for multiparameter fitting of high-resolution EPR spectra using a simplex algorithm. J. Magn. Res. 88 (1990) 111
14. Fajer P.G. Method for the determination of myosin head orientation from EPR spectra. Biophys. J. 66 (1994) 2039
15. Jacobsen K., Oga S., Hubbell W.L., and Risse T. Determination of the orientation of T4-lysozyme vectorially bound to a planar-supported lipid bilayer using site-directed spin labeling. Biophys. J. 88 (2005) 4351
16. Kolaczkowski S.V., Perry A., McKenzie A., Johnson F., Budil D.E., and Strauss P.R. A spin-labeled abasic DNA substrate for AP endonuclease. Biochem. Biophys. Res. Commun. 288 (2001) 722
17. Dennis J.E., Gay D.M., and Welsch R.E. An adaptive nonlinear least-squares algorithm. ACM Transactions on Mathematical Software 7 (1981) 348
18. Meirovitch E., Igner D., Igner E., Moro G., and Freed J.H. Electron-spin relaxation and ordering in smectic and supercooled nematic liquid crystals. J. Chem. Phys. 77 (1982) 3915
19. Meirovitch E., Nayeem A., and Freed J.H. Analysis of protein lipid Interactions based on model simulations of electron spin resonance spectra. J. Phys. Chem. 88 (1984) 3454
20. Schneider D.J., and Freed J.H. Calculating slow motional magnetic resonance spectra: a users guide. In: Berliner L.J., and Reuben J. (Eds). Biological Magnetic Resonance vol. 8 (1989), Plenum Press, New York 1
21. Vasavada K.V., Schneider D.J., and Freed J.H. Calculation of ESR spectra and related Fokker-Planck forms by the use of the Lanczos algorithm. II. Criteria for truncation of basis sets and recursive steps utilizing conjugate gradients. J. Chem. Phys. 86 (1987) 647
22. Dennis J.E., and Schnabel R.B. Numerical Methods for Unconstrained Optimization and Nonlinear Equations (1983), Prentice-Hall, Englewood Cliffs, NJ
23. Press W.H., Teukolsky S.A., Vetterling W.T., and Flannery B.P. Numerical Recipes in C (1992), Cambridge University Press, Cambridge, MA
24. Kirste B. Methods for automated analysis and simulation of EPR spectra. Anal. Chim. Acta 265 (1992) 191