Nmr Data Fitting Software Design And Implementation

NMR data fitting plays an important role in the NMR data processing. It can be used to verify the correctness of data model and extract useful information from the experimental results, In the simplest form, it is used in the measurement of relaxation time and accurate integral of a single peak. It is also used to extract useful parameters concerning orientation and movement of molecules from complicated 1D / 2D line patterns. In this work, a new NMR data fitting software is designed and implemented in C++. It provides the user with good interactive control of the whole regression process, from setting of initial parameters to the selection of optimization algorithms and algorithm-specific parameters. The modules are designed to be reusable in many other applications. The following modules are introduced in details:1. Data Management Module. Based on JCAMP-DX, the standard protocol of NMR data exchanging, this module can be used easily to import NMR data from and save NMR data to JCAMP-DX compatible files. The module can be extended to support more file types.2. Optimization Algorithm Module. This module designs a common interface for most of the widely used optimization algorithms. Enables the user to use different algorithms interchangeably. The design also separates the development of optimization algorithm from the optimization object. Besides NMR data fitting, this module can also be used effectively in optimization issues in the automatic processing of NMR data.3. Generic XY Data Display Module. The redesigned module makes full use of Microsoft's new GDI+ drawing technology, which enables it to exhibit better performance and more functionality. The module is also designed to provide a convenient user interactive, enables the end user to set the parameters of curvefunctions and change the appearance of the plot easily. This module can be used in any application that requires a display of XY data points or function curves.