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Wsolids1 — Solid State NMR Simulations

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Wsolids1 — Solid State NMR Simulations WSolids1 — Solid State NMR Simulations USER MANUAL Klaus Eichele July 30, 2015 — ii — July 30, 2015 Contents 1 Getting Started 1 1.1 Introduction...........................................3 1.1.1 Purpose of the Program................................3 1.1.2 Features.........................................4 1.1.3 License..........................................4 1.1.4 Trouble?.........................................5 1.2 Overview.............................................6 1.3 Revision History........................................7 1.3.1 Version 1.21.3 (30.07.2015)...............................7 1.3.2 Version 1.20.22 (06.03.2014)..............................7 1.3.3 Version 1.20.21 (15.03.2013)..............................7 1.3.4 Version 1.20.18 (31.01.2012)..............................8 1.3.5 Version 1.20.15 (25.02.2011)..............................8 1.3.6 Version 1.20.4 (15.06.2010)...............................8 1.3.7 Version 1.20.3 (04.06.2010)...............................8 1.3.8 Version 1.20.2 (25.05.2010)...............................9 1.3.9 Version 1.19.15 (02.10.2009)..............................9 1.3.10 Version 1.19.12 (20.05.2009)..............................9 1.3.11 Version 1.19.10 (06.01.2009)..............................9 1.3.12 Version 1.19.2 (21.08.2008)...............................9 1.3.13 Version 1.17.30 (23.05.2001)..............................9 1.3.14 Version 1.17.28 (27.09.2000)..............................9 1.3.15 Version 1.17.22 (17.03.1999).............................. 10 1.3.16 Version 1.17.21 (09.10.1998).............................. 10 1.3.17 Version 1.17....................................... 10 1.3.18 Version 1.16....................................... 10 1.4 Multiple Document Interface, MDI.............................. 12 1.4.1 The Multiple Document Interface.......................... 12 1.4.2 Menu Management................................... 12 1.4.3 Keyboard Interface................................... 13 1.5 Keyboard Accelerators..................................... 14 2 Menus 15 2.1 File Menu............................................ 17 2.1.1 New Document....................................... 17 2.1.2 New Window...................................... 17 2.1.3 Open Spectrum..................................... 18 2.1.4 Open as Calculated Spectrum............................. 22 2.1.5 Open WSolids Document............................... 22 2.1.6 Open WSolids Spin System.............................. 22 2.1.7 Save Spectrum..................................... 22 2.1.8 Save WSolids Document................................ 23 2.1.9 Save WSolids Spin System............................... 23 2.1.10 Report.......................................... 24 2.1.11 Exit............................................ 27 2.2 Simulation Menu........................................ 28 2.2.1 Spectrum Default Parameters............................. 28 2.2.2 Convolution Parameters................................ 32 — iii — July 30, 2015 Contents 2.2.3 Derivative Mode.................................... 34 2.2.4 New Site......................................... 35 2.2.5 Select Calculation Model............................... 36 2.2.6 Edit Sites......................................... 37 2.2.7 Calculate......................................... 38 2.2.8 Active Only....................................... 38 2.2.9 Cycle........................................... 38 2.2.10 Cycle Options...................................... 38 2.3 Options Menu.......................................... 39 2.3.1 Display Options.................................... 39 2.3.2 Settings......................................... 40 2.4 Tools Menu............................................ 41 2.4.1 Dipolar Coupling Constant.............................. 41 2.4.2 Table of Nuclear Properties.............................. 42 2.4.3 Periodic System of Elements............................. 44 2.4.4 Convolute........................................ 44 2.4.5 Scale Spectrum..................................... 44 2.4.6 Add Constant...................................... 45 2.4.7 Reverse Spectrum.................................... 45 2.4.8 Absolute Value..................................... 45 2.4.9 Reference Spectrum.................................. 45 2.5 Window Menu.......................................... 46 2.6 Help Menu............................................ 47 2.7 Known Problems........................................ 48 3 Spin Systems 49 3.1 Static: Chemical Shift Anisotropy............................... 50 3.2 Static: Dipolar Chemical Shift (A2, AX)........................... 52 3.3 Static: Dipolar Chemical Shift (AB).............................. 55 3.4 Static: Quadrupolar Nucleus................................. 58 3.5 Static: Three-Spin System (AMX)............................... 61 3.6 MAS: Chemical Shift Anisotropy (HB)............................ 62 3.7 MAS: Dipolar-Chemical Shift (A2, AX)............................ 64 3.8 MAS: Quadrupolar Nucleus.................................. 65 3.9 MAS: Spin-1/2 – Spin-S (Diag.)................................ 67 3.10 MAS: Spin-1/2 – Spin-S (Stick)................................ 70 3.11 MAS: Spin-1/2 – Spin-S (Shape)................................ 74 3.12 VAS: Dipolar-Chemical Shift (A2, AX)............................ 76 3.13 VAS: Dipolar-Chemical Shift (AB)............................... 78 3.14 HR: Spin-1/2 Coupled to Quadrupolar Nucleus (Relaxation)............... 80 4 Spin System Parameters 87 4.1 Relative Intensity........................................ 88 4.2 Tie to previous site....................................... 88 4.3 Convention........................................... 88 4.3.1 Standard Convention.................................. 88 4.3.2 Herzfeld-Berger Convention............................. 89 4.3.3 Haeberlen Convention................................. 89 4.3.4 Chemical Shift and Magnetic Shielding....................... 90 4.4 Coupled To............................................ 91 4.5 Natural Abundance....................................... 91 4.6 Dipolar Coupling Constant D................................. 91 4.7 Indirect Spin-Spin Coupling J................................. 92 4.8 Anisotropy in Indirect Spin-Spin Coupling Delta-J..................... 92 4.9 Polar Angles........................................... 92 4.10 Euler Angles........................................... 93 4.10.1 Rotation Matrices.................................... 94 — iv — July 30, 2015 Contents 4.10.2 Determining Euler Angles............................... 95 4.11 Electric Field Gradient Tensor................................. 96 4.12 Central Transition (CT) and Satellite Transitions (ST).................... 96 4.13 Variable-Angle Spinning Angle................................ 97 4.14 Spinning Frequency....................................... 97 4.15 Speedy Calculation....................................... 97 4.16 INI File Settings......................................... 97 4.16.1 Portable or Non-Portable Format: portable..................... 97 4.16.2 Default Output File Format: OutFile......................... 98 4.16.3 Number of Triangular Intersections (POWDER): NT................ 98 4.16.4 Number of Decimal Digits: digits.......................... 99 5 Acknowledgements 101 5.1 Credits.............................................. 101 5.2 Trademark Acknowledgements................................ 102 5.3 Copyright Information..................................... 102 5.4 Disclaimer of Warranty..................................... 104 Index 105 — v — July 30, 2015 — vi — July 30, 2015 1 Getting Started Contents 1.1 Introduction...........................................3 1.1.1 Purpose of the Program................................3 1.1.2 Features.........................................4 1.1.3 License..........................................4 1.1.4 Trouble?.........................................5 1.2 Overview............................................6 1.3 Revision History........................................7 1.3.1 Version 1.21.3 (30.07.2015)...............................7 1.3.2 Version 1.20.22 (06.03.2014)..............................7 1.3.3 Version 1.20.21 (15.03.2013)..............................7 1.3.4 Version 1.20.18 (31.01.2012)..............................8 1.3.5 Version 1.20.15 (25.02.2011)..............................8 1.3.6 Version 1.20.4 (15.06.2010)...............................8 1.3.7 Version 1.20.3 (04.06.2010)...............................8 1.3.8 Version 1.20.2 (25.05.2010)...............................9 1.3.9 Version 1.19.15 (02.10.2009)..............................9 1.3.10 Version 1.19.12 (20.05.2009)..............................9 1.3.11 Version 1.19.10 (06.01.2009)..............................9 1.3.12 Version 1.19.2 (21.08.2008)...............................9 1.3.13 Version 1.17.30 (23.05.2001)..............................9 1.3.14 Version 1.17.28 (27.09.2000)..............................9 1.3.15 Version 1.17.22 (17.03.1999).............................. 10 1.3.16 Version 1.17.21 (09.10.1998).............................. 10 1.3.17 Version 1.17....................................... 10 1.3.18 Version 1.16....................................... 10 1.4 Multiple Document Interface, MDI............................. 12 1.4.1 The Multiple Document Interface.......................... 12 — 1 — July 30, 2015 Chapter 1. Getting Started 1.4.2 Menu Management................................... 12 1.4.3 Keyboard Interface..................................
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