【电子书】Signal treatment and signal analysis in NMR
edited by
D.N. RUTLEDGE
Laboratoire de Chimie Ana/ytique, Institut National Agronomique, 16, rue Claude Bernard,
75005 Paris, France
Contents
vii
PREFACE
Douglas N. R UTLEDGE
GENERAL THEORY OF SIGNAL ANALYSIS IN NMR
1 Fourier Transform and Signal Manipulation
Luc J. EVELEIGH
Basics of signal processing
The Fourier transform : main features
Fourier transform of sampled data
References
2 Maximum Entropy Methods in NMR Data Processing
Kevin M. WRIGHT
Introduction
Approaches to the Maximum Entropy Formalism
MEM algorithms
Applications of MEM in NMR data processing
The definition of Entropy
References
3 Analysis of NMR Relaxation Data
Kenneth P. WHITTALL
Introduction
Mathematical description
Nonlinear parameter estimation
Linear inverse theory
Orthogonal function expansions
Linear Prediction and Singular Value Decomposition
Rational function methods
Deconvolution methods
Nonuniqueness and resolution
Conclusions
References
4 Nonlinear Regression
Ricardo S. CARMENES
Introduction
Numerical methods
Further topics
Acknowledgments
References
5 The Pad~-Laplace Analysis of NMR Signals
Jean A UBARD and Patrick LA VOIR
Introduction
General theory of the Pad6-Laplace method
Pad6-Laplace analysis of multiexponential curves
The particular case of Pad6-Laplace analysis of NMR FID
Conclusion
References
6 Digital filtering
Keith J. CROSS
Introduction: why use digital filtering ?
Mathematical background
Computational pitfalls
Applications
Conclusion
References
Appendix A: Glossary of symbols and abbreviations
Appendix B: PASCAL code for tan Butterworth filter
Appendix C: The M th roots of - 1
7 Binomial Filters
Erics KUPCE
Introduction
Theory.
Postacquisition filters
Chemical shift filters
Multiple quantum filters
J filters
Conclusion
8 Linear Prediction and Singular Value Decomposition
in NMR Signal Analysis
Mihaela LUPU & Dorin TODOR
Linear Prediction. Elementary theory.
Linear Prediction of NMR signals
SVD and its properties
Solving the prediction coefficients
LPSVD
HSVD (State Space Approach)
Conclusion
References
APPLICATIONS IN THE TIME-DOMAIN
9 A Windows Program for Relaxation Parameter Estimation
Douglas N. R UTLEDGE
Introduction
Marquardt method of nonlinear parameter estimation
File menu
Acquisition menu
Simulate menu
Calculate menu
View menu
Plot menu
Convert menu
Options menu
Help menu
References
10 Continuous Relaxation Time Distribution Decomposition
by MEM
Frangoi s MARIETTE, Jean-Pi erre G UILLEMENT,
Charles TELLIER and Philippe MARCHAL
Introduction
The Maximum Entropy Method
Validation of MEM by simulation
Validation of MEM with experimental data
Conclusion
References
11 Examples of the Use of Pad~-Laplace in NMR
Denis LE BOTLANExperimental conditions
Study. of a model
Study of a starch suspension
Conclusion
References
12 Analysis and interpretation of NMR water relaxation
and diffusion data
Brian P. HILLS
Imroduction
Relaxation in spatially homogeneous solutions and gels
Exchange in spatially heterogeneous systems
Activi .ty coefficients and NMR water relaxation
Electrical conductivity and NMR water relaxation
Conclusion
Appendix
References
236
242
243
245
245
248
248
248
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276
277
278
279
13 Scattering Wavevector Analysis of Pulsed Gradient Spin Echo Data 281
Andrew COY and Paul T. CALLA GHAN
The Pulsed Gradient Spin Echo Method 281
Restricted diffusion 284
Direct imaging of molecular motion 294
Conclusion 301
References 303
APPLICATIONS IN THE FREQUENCY-DOMAIN
14 Accuracy and Precision of Intensity Determinations
in Quantitative NMR 306
Jean-Philippe GRIVET
Introduction 306
Relaxation times and relaxation delays 307
Baseline and phase anomalies 308
Integration algorithms and integration range 311
Noise in NMR spectrometers 312
Precision of imegrals 313
Least squares methods 316
Linear Prediction 318
Maximum Emropy Methods 319
The use of modulus or power spectra 319
Precision of derived parameters 320
Conclusion
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