Pochapsky T.C. NMR for physical and biological scientists (New York, 2007). - ОГЛАВЛЕНИЕ / CONTENTS
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ОбложкаPochapsky T.C. NMR for physical and biological scientists / Pochapsky T.C., Pochapsky S.S. - New York, NY: Garland Science, 2007. - 372 p. - ISBN 0-8153-4103-2
 

Оглавление / Contents
 
Preface ...................................................... xiii
Symbols and fundamental constants ............................. xxi

 1. What is spectroscopy? ....................................... 1
    A semiclassical description of spectroscopy ................. 2
    Damped harmonics ............................................ 5
    Quantum oscillators ......................................... 6
    The spectroscopic experiment ................................ 9
    Ensembles and coherence ..................................... 9
    Types of spectroscopy ...................................... 10
    Practical considerations in spectroscopy ................... 12
    Acquiring a spectrum ....................................... 14
    Resolution: the problem of line width ...................... 17
    Line shape ................................................. 20
    Problems ................................................... 20

 2. Elementary aspects of NMR: I. Introduction to spins,
    ensemble behavior and coupling ............................. 23
    Nuclear and electronic spin ................................ 23
    The quantum picture of nuclear spin ........................ 24
    The "spinning top" model of nuclear spin ................... 26
    Spin-state populations in ensembles ........................ 28
    Information available from NMR: 1. Nuclear shielding and
        chemical shift ......................................... 29
    Information available from NMR: 2. Scalar coupling ......... 34
    Information available from NMR: 3. Dipolar coupling ........ 37
    Information available from NMR: 4. Dynamics ................ 40
    J-coupling time scale, decoupling experiments and
        exchange decoupling .................................... 43
    Interaction between nuclear spins and radio-frequency
        (RF) EMR: 1. RF decoupling ............................. 44
    Problems ................................................... 47

 3. Elementary aspects of NMR: II. Fourier transform NMR ....... 49
    Interaction between nuclear spins and RF: 2. A single
        spin in the rotating frame of reference ................ 49
    Interaction between nuclear spins and RF: 3. An ensemble
        of spins in the rotating frame of reference ............ 54
    Detection of an NMR signal ................................. 55
    Time-domain detection in the NMR experiment: the free
        induction decay and quadrature detection ............... 58
    Digitization of the free induction decay ................... 61
    Fourier transformation: time-domain FID to
        frequency-domain spectrum .............................. 63
    Discrete Fourier transformation ............................ 67
    Spectral phasing ........................................... 73
    RF pulses and pulse phase .................................. 74
    Pulse power and off-resonance effects from RF pulses ....... 76
    Phase cycling: improved quadrature detection using
        CYCLOPS ................................................ 77
    Factors affecting spectral quality and appearance:
        shimming, window functions and apodization ............. 80
    After the fact: window functions and zero filling .......... 81
    Linear prediction .......................................... 85
    Problems ................................................... 89
    References ................................................. 93

 4. Nuclear spin relaxation and the nuclear Overhauser
    effect ..................................................... 95
    Longitudinal (T1) relaxation and the sensitivity of the
        NMR experiment ......................................... 95
    Transverse (T2) relaxation and the spin-echo experiment .... 98
    Chemical shift and J-coupling evolution during the spin
        echo .................................................. 104
    Mechanisms of nuclear spin relaxation in liquids and the
        spectral density function ............................. 104
    Dipolar relaxation and the nuclear Overhauser effect ...... 108
    NOE measurements, indirect NOEs and saturation transfer ... 111
    Heteronuclear NOE and the Solomon equation ................ 114
    Other contributions to T1 relaxation: chemical shift
        anisotropy, spin-rotation and paramagnetic effects .... 117
    Quadrupolar relaxation .................................... 119
    Selective and nonselective T1 measurement and
        multi-exponential decay of coherence .................. 119
    Problems .................................................. 120
    References ................................................ 122

 5. Classical and quantum descriptions of NMR experiments in
    liquids ................................................... 123
    The classical approach: the Bldch equations of motion
        for macroscopic magnetization ......................... 123
    Classical description of a pulsed NMR experiment .......... 126
    A quantum mechanical description of NMR of a single spin
        in an isotropic liquid ................................ 128
    A quantum mechanical description of NMR of coupled spins
        in an isotropic liquid ................................ 129
    The time-dependent nuclear spin Hamiltonian operator and
        solutions to the time-dependent Schrödinger
        equation .............................................. 143
    Problems .................................................. 144
    References ................................................ 146

 6. Density operator and product operator descriptions of
    NMR experiments in liquids ................................ 147
    An ensemble of identical spins at equilibrium:
        an introduction to the density matrix formalism ....... 147
    Expansion of the density matrix for an uncoupled spin in
        terms of Cartesian angular momentum operators ......... 150
    Weakly coupled ensembles and the weak-coupling
        approximation ......................................... 152
    Single-element operators for a two-spin system ............ 154
    Interconversion between the single-element and the
        Cartesian operator bases .............................. 155
    Evolution of Cartesian operators under the influence of
        pulses, chemical shift and J-coupling ................. 157
    Evolution of operators with weak J-coupling ............... 158
    Analysis of a simple NMR spectrum using product
        operators ............................................. 161
    Problems .................................................. 163
    References ................................................ 165

 7. Multidimensional NMR: homonuclear experiments and
    coherence selection ....................................... 167
    A simple two-dimensional NMR experiment ................... 168
    Coherence transfer in multidimensional NMR ................ 171
    The COSY experiment ....................................... 172
    Quadrature detection in multidimensional NMR .............. 175
    Axial peaks ............................................... 178
    Phase cycling and coherence order selection:
        the DQF-COSY experiment ............................... 180
    Other multiple-quantum filters in COSY .................... 186
    Multiple-quantum spectroscopy ............................. 186
    Effect of π pulses on coherence ........................... 189
    Pulsed-field gradients for coherence selection ............ 190
    The gradient COSY experiment .............................. 193
    "Zero-quantum filtered COSY": NOESY and incoherent
        transfer .............................................. 197
    Rotating frame NOEs: CAMELSPIN and ROESY .................. 200
    Spin-locking experiments for coherence transfer: TOCSY
        and composite pulse decoupling ........................ 204
    Problems .................................................. 209
    References ................................................ 213

 8. Heteronuclear correlations in NMR ......................... 215
    Heteronuclear polarization transfer and the INEPT
        experiment ............................................ 216
    Refocused INEPT ........................................... 221
    Two-dimensional polarization transfer: HETCOR ............. 223
    Sensitive nucleus (inverse) detection of an insensitive
        nucleus: the double INEPT or HSQC experiment .......... 223
    Multiple-quantum approaches to heteronuclear correlation:
        DEPT and HMQC ......................................... 228
    Gradient coherence selection in heteronuclear
        correlation NMR ....................................... 230
    Phase-sensitive gradient coherence selection experiments
        for heteronuclear correlations ........................ 233
    Sensitivity enhancement in gradient coherence selection
        experiments ........................................... 235
    Problems .................................................. 238
    References ................................................ 240

 9. Building blocks for multidimensional NMR and special
    considerations for biological applications of NMR ......... 241
    Polarization transfer ..................................... 248
    Solvent suppression ....................................... 248
    Frequency-labeling periods and constant time NMR
        experiments ........................................... 251
    Shaped and selective pulses ............................... 256
    Composite pulse decoupling and spin-locking ............... 258
    Dealing with very large biomolecules in solution:
        deuteration and direct 13C detection .................. 262
    Interference patterns in heteronuclear relaxation:
        TROSY ................................................. 263
    Problems .................................................. 270
    References ................................................ 271

10. NMR under anisotropic conditions: NMR in the solid state
    and ordered fluids ........................................ 273
    Anisotropy in NMR: chemical shielding and dipolar
        coupling .............................................. 273
    Resolving the solid-state NMR spectrum: magic angle
        spinning (MAS) and high-power 1H decoupling ........... 278
    Cross-polarization for signal enhancement of dilute
        spins and spin-spin correlations ...................... 280
    Selective reintroduction of dipolar couplings between
        dilute spins: rotational resonance, RFDR, and REDOR ... 283
    Heteronuclear two-dimensional techniques in solid-state
        NMR ................................................... 287
    Solid-state NMR using oriented samples: PISEMA ............ 289
    Bringing a little order to solution NMR: residual
        dipolar couplings and CSA in ordered fluids ........... 293
    Analysis of residual dipolar couplings .................... 298
    Problems .................................................. 299
    References ................................................ 301

11. Relaxation revisited: dynamic processes and
    paramagnetism ............................................. 303
    Time scales of molecular motion, dynamic processes and
        relaxation ............................................ 303
    The spectral density revisited ............................ 306
    Experimental measurement of heteronuclear relaxation
        parameters in proteins ................................ 310
    Model-free analysis of spin relaxation .................... 311
    Chemical exchange and motion on slow and intermediate
        time scales (10-6s-10-1s) .............................. 312
    Measurement of Rex ........................................ 314
    Quadrupolar relaxation .................................... 316
    Hyperfine interactions and paramagnetic shifts of
        nuclear spins ......................................... 319
    Paramagnetic relaxation of nuclear spins .................. 324
    Relaxation and the density matrix ......................... 325
    Problems .................................................. 326
    References ................................................ 327

12. Diffusion, imaging, and flow .............................. 329
    Magnetic field inhomogeneity, T2(macro) and diffusion
        measurement by NMR .................................... 329
    Basic imaging concepts: phase and frequency encoding of
        position in a macroscopic sample ...................... 331
    Spatially selective pulses ................................ 333
    Spatial equivalents of NMR parameters ..................... 334
    Basic two-dimensional imaging sequences ................... 335
    k-Space ................................................... 336
    Contrast and contrast agents, relaxation, and flow ........ 337
    Rapid-scan MRI: echo-planar imaging and one-shot
        methods ............................................... 341
    Problems .................................................. 342
    References ................................................ 343

Appendix A. Time-dependent perturbations ...................... 345
    The time-dependent Schrödinger equation and
        superposition states .................................. 345
    Hilbert space, eigenvectors, and superposition of
        states ................................................ 346
    Perturbation theory: time-dependent perturbations of the
        Hamiltonian ........................................... 347
    Semiclassical interactions between EMR and quantum
        oscillators using perturbation theory ................. 350

Appendix B. Density matrix formalism and the relaxation
    supermatrix ............................................... 353
    A density matrix description of the 1H, 15N HMQC
        experiment ............................................ 353
    RF pulses ................................................. 355
    Time evolution of the density matrix with chemical shift
        and coupling .......................................... 358
    Semiclassical relaxation theory and the Redfield
        relaxation matrix ..................................... 361
Index ......................................................... 365


 
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