by Nikolai V. Shokhirev

Prof. F. Ann Walker Research Group, Department of Chemistry, University of Arizona, Tucson, Arizona 85721, USA

Programs

1D NMR Basics

2D NMR Basics

Chemical Exchange

1D NMR with Chemical Exchange

Programs

Contents

• Introduction
• Program "Bloch"
• Programs "TwoLines1D" and "TwoLineNMR"
• Program "TwoSiteExchange" 

Introduction

Introduction

 Program "Bloch"

The program solves the Bloch Equations for magnetization:

All parameters have the conventional meaning.

The solution of this equation is:

It satisfies the following initial condition (t=0) :

The pulses rotate the magnetization vector around the x, y and z axes according to the following rotation matrices:

Download here.

Program "TwoLines1D" and "TwoLineNMR"

The program simulates two-line 1D NMR spectrum with chemical exchange for the case k_AB = k_BA = k, T_2A = T_2B = 1/r, .

The case of non-reacting systems:

The case of fast reaction:

Download here. The program TwoLineNMR is more suitable for actual fitting. 

Program "TwoSiteExchange" 

The program solves the following system of equations:

Download here.

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ŠNikolai V. Shokhirev, F. Ann Walker, 2001-2007