Quantitative phase analysis software

Table 17.30 Available quantitative phase analysis software (also refer to list of Rietveld structure refinement software).

Although, the powder method was developed as early as 1916 by Debye and Scherrer, for more than 50 years its use was almost exclusively limited to qualitative and semi-quantitative phase analysis and macroscopic stress measurements. The main reason for this can be found in what is known as the principal problem of powder diffraction accidental and systematic peak overlap caused by a projection of three-dimensional reciprocal space on to the one-dimensional 26 axis, leading to a strongly reduced information content compared to a single crystal data set. However, despite the loss of angular information, often sufficient information resides in the ID dataset to reconstruct the 3D structure. Indeed, quantitative analysis of the pattern using modern computers and software yields the wealth of additional information about the sample structure that is illustrated in Figure 1. Modern... 

Quantitative analysis of these images is accomplished in the same manner as for any microscope image, depending on the detail of analysis desired. Automated image analysis software can be used to provide a variety of information. Crystal phase volume (solid fat content UNIT D3.i) can be obtained by counting dark pixels (according to some empirical threshold factor). 

The TGA-7 was used with the Perkin-Elmer PC Series multitasking software. The System 2000 FT-IR used the Time Resolved Infrared software for data acquisition of the GC/IR and TG/IR data, and the Quant-C curve-fitting quantitative analysis software. Perkin-Elmer PC Search software and the Sadtler Vapor Phase Library were used. 

Analysis by the Detection of X-rays or y rays. EPMA is a fully qualitative and quantitative method of non-destructive analysis of micrometre-sized volumes at the surface of materials, with sensitivity at the level of ppm. All elements from Be to U can be analysed, either in the form of point analysis, from line scans and also as X-ray distribution maps. Current software allows the combination of elemental data in the latter, so that, for example, the digital data for those elements that corresponds to a selected phase will produce an X-ray map of the distribution of that phase in a given microstructure. 

Because analytical chromatography is used inherently in quantitative analysis, it becomes crucial to precisely measure the areas of the peak. Therefore, the substances to be determined must be well separated. In order to achieve this, the analysis has to be optimised using all the resources of the instrumentation and, when possible, software that can simulate the results of temperature modifications, phases and other physical parameters. This optimisation process requires that the chromatographic process is well understood. 

The kind of NMR data required (e.g. signal amplitudes, relaxation information or chemical shift information with limited spectral resolution) plays a significant role in defining the design criteria for both hardware and software components. In common practice, in low-resolution NMR the concern is with the analysis of the NMR signal in the time domain (FID) and the characterisation of the physical structure of the bulk sample. The global characterisation of the sample in terms of molecular dynamics is key to successful use of low-field NMR. Relaxation information should provide rapid, reliable quantitative information for improved process control. The relaxation behaviour can provide extremely useful information on various aspects of mobile phases, e.g. moisture determination. 

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