Commercial qualitative analysis software

The first commercial qualitative analysis software was introduced in 1984 by Technicon. Based on Mahalanobis distance, the program used the absorbances of materials at wavelengths chosen by the software to classify them. This was first applied to incoming raw materials. Since then, virtually every manufacturer of hardware also supplies software capable of performing either qualitative or quantitative analyses. As will be touched on in applications, identification and quality assessment of incoming raw materials is commonplace in the industry. 

Qualitative analysis is performed by identifying the specific atomic emission lines present in a LIBS spectrum. Commercial instrument manufactmers now include atomic spectral libraries and automatic line identification software. 

From an analysis of the key properties of compounds in the World Dmg Index the now well accepted Rule-of-5 has been derived [25, 26]. It was concluded that compounds are most Hkely to have poor absorption when MW>500, calculated octanol-water partition coefficient Clog P>5, number of H-bond donors >5 and number of H-bond acceptors >10. Computation of these properties is now available as a simple but efficient ADME screen in commercial software. The Rule-of-5 should be seen as a qualitative absorption/permeabiHty predictor [43], rather than a quantitative predictor [140]. The Rule-of-5 is not predictive for bioavail-abihty as sometimes mistakenly is assumed. An important factor for bioavailabihty in addition to absorption is liver first-pass effect (metaboHsm). The property distribution in drug-related chemical databases has been studied as another approach to understand drug-likeness [141, 142]. 

Figure 4.6b), and NLDFT method (Figure 4.6c). All these PSDs were obtained using the software provided by the manufacturer of the commercial volumetric analyzer, where the N2 adsorption isotherms were measured. Note that CMS1, for the reason commented before (lack of N2 adsorption at 77 K due to diffusional problems), cannot be analyzed. The three methods qualitatively show the same evolution of the PSD, that is, the expected one deduced from the N2 adsorption isotherm analysis. The micropore size and the width of the distribution increase in the order ACF1 < AC2 < AC1. 

Rapid, accurate analysis of copolymer products is critical to the efficiency and economy of modern industrial copolymer production. Infrared spectroscopy is a well established technique for both qualitative and quantitative analysis of polymeric materials (1, 2). However, the coupling of relatively low-cost data handling hardware and software to a microprocessor-controlled infrared spectrophotometer is a relatively recent development. This coupling considerably enhances the level of performance one can expect from quantitative infrared spectroscopy. The result is that such systems greatly reduce the effort, expense, and time required for a given analysis and simultaneously provide improved accuracy, reliability, and precision. This paper will describe a recently developed, commercially available software system which will be referred to hereafter as QUANT. In the course of application research with the QUANT software a wide variety of copolymer systems... 

The use of mathematical and statistical modeling methods to relate chemical data sets to the state of the chemical system is referred to as chemometrics. A key figure in the development of chemometrics and its application to industrial problems has been B.R. Kowalski [18, 147, 319] who led the Center for Process Analytical Chemistry (CPAC) that was established in 1984. To aid qualitative and quantitative analysis of chemical data, Eigenvector Technologies Inc., a developer of independent commercial software, has provided a number of software solutions, primarily as a Matlab Toolbox [328]. 

The different qualitative methods are presented in Fig. 1. All these procedures are easy to carry out either directly with the control software of the spectrophotometer, or with the use of any calculation commercial software (for example, Microsoft Excel). They are classified with respect to the number of spectra to be considered and thus to the knowledge level to be reached [1], Pure statistical procedures (for example, Factor analysis) are not presented in this part. On one hand, computation is more or less complex, and on the other hand, the user is diverted from the meaning of the raw data and from the construction of its own experience. 

The spectra are processed by computer software that now often includes advanced chemomet-ric methods (see the discussion of chemometrics in Section 4.7.2.1). Methods such as partial least squares (PLS) and principal component analysis are used by instrument software to construct calibration curves and provide quantitative analysis. LIBS software on many commercial systems supports library matching, sample classification, qualitative, semiquantitative and quantitative analysis including preloaded libraries and calibrations, and customer-built libraries and calibrations. 

Quantitative and qualitative information can be obtained from CSLM images. The results of CSLM analysis are z series or stacks of 2D images taken at a known z axis distance. Commercial software can be used to generate 3D reconstructions. There are several ways to visualize these 3D reconstructions two of the most common ones are the following ... 

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