Software algorithms

The mathematical definition of the Born-Oppenheimer approximation implies following adiabatic surfaces. However, software algorithms using this approximation do not necessarily do so. The approximation does not reflect physical reality when the molecule undergoes nonradiative transitions or two... 

The importance of the degree of esterification (%DE) to the gelation properties of pectins makes it desirable to obtain a fast and robust method to determine (predict) the %DE in pectin powders. Vibrational spectroscopy is a good candidate for the development of such fast methods as spectrometers and quantitative software algorithms (chemometric methods) becomes more reliable and sophisticated. Present poster is a preliminary report on the quantitative performance of different instrumentations, spectral regions, sampling techniques and software algorithms developed within the area of chemometrics. 

MS instruments measure the mass-to-charge ratio (m/z) values of the smallest of molecules very accurately. In addition, the development of translated genomic databases and specialized software algorithms that rapidly search MS data against theoretical spectra of known or predicted proteins within databases is an important component that greatly facilitated the emergence of mass spectrometry-based proteomics as a key approach for large-scale proteomic analysis.15... 

Thermo Nuclean developed the segmented gate system (SGS) to segregate radioactive material from contaminated soil. The SGS is a combined system of conveyors, radiation detectors, software algorithms, and computer controls. The SGS diverts contaminated soil onto a conveyor belt that deposits the soil in a container for disposal or fnrther processing. The developer claims that the system removes minimal amounts of clean soil with the radioactive particles, reducing the amount of material requiring disposal. The SGS is commercially available. 

The principles of diode-array detection in HPLC and their application and limitations to peak purity are described in the literature [25-27], Examples of pure and impure HPLC peaks are shown in Figure 1. While the chromatographic signal indicates no impurities in either peak, the spectral evaluation identifies the peak on the left as impure. The level of impurities that can be detected with this method depends on the spectral difference, on the detector s performance, and on the software algorithm. Under ideal conditions, peak impurities of 0.05-0.1% can be detected. 

Automated software algorithms such as Waters MetaboLynx Application-Manager detects putative biotransformations for expected and unexpected putative metabolites (Nassar and Adams, 2003 Mortishire-Smith et al., 2005). The Application-Manager automatically runs samples scheduled for analysis by LC-MS and processes the resulting data (Fig. 4.12). Results are reported via a data browser that enables the chromatographic and mass spectrometric evidence that supports each automated metabolic assignment. 

Certain software algorithms such as the one mentioned previously uses the high-quality exact mass data from the high-resolution TOF systems to report calculated elemental compositions within the results browser. Good scientific practice mandates the use of an internal reference or lock mass to obtain valid exact mass measurements (sub-5-ppm). Exact mass measurement gives greater confidence in the confirmation of expected metabolites and allows the prediction of the elemental composition of unknowns. The Q-TOF mass spectrometer can be set up to automatically acquire exact mass LC-MS and exact mass MS-MS data to within the recommended mass accuracy guidelines of 5 ppm. 

Fig. 8.8. By looking at the peak at the 6C and 8C positions (aggregates of three and four cells), software algorithms use this information to estimate the contribution of clumps of two cells to the peak at the G2/M (4C) position. The graph at the right indicates the software estimation of these aggregated cells. The graph at the left indicates where these cells fall on a plot of signal area versus signal width.

Software algorithms for estimating the proportion of S-phase cells are approximations. They can be refined mathematically in the hope of better approaching the biological truth. A mathematical model will always, however, have trouble coping with a biological situation that is disturbed or contains mixed populations behaving in erratic... 

Another feature of the photodiode array detector is the ability to determine peak homogeneity. To determine the homogeneity of a peak, software algorithms are used to compare the spectrum of the compound at the peak apex with spectra obtained at other points across the peak. In general, peak homogeneity translates into peak purity. However, if two symmetrical peaks are perfectly overlayed as illustrated in Figure 7.5, the peak, while perfectly homogeneous, is impure. 

In addition to the sensors and final control elements, these optimizers are provided with software algorithms to interpret the measurements and to arrive at the optimum responses to them. The traditional algorithms used solar detectors for establishing the angles and direction of the solar radiation and for arriving at the optimum mirror positions for the most efficient focusing and concentration. I have also developed more advanced (shadow-based algorithm) techniques, the details of which are beyond the scope of this book. 

Our intention in this chapter is to examine the challenges of extracting identihers from chemistry-related documents and the conversion of those identihers into chemical structures. The authors of this work each have well over a decade of experience in chemical structure representation and systematic nomenclature. We have been deeply involved in the development of software algorithms and software for the generation of systematic names and the conversion of chemical identihers into chemical structures.9 Although we have our own biases concerning approaches to the problem of N2S conversion, we have done our utmost to be objective in our review of the subject and comparison of approaches and performance. 

One small company, Engineering Animation, a software algorithm development company, came to us with only 20 employees in 1991. They now have over 900 employees and have developed software that allows medical students to study the human body in three dimensions. They then turned around and used that same base technology to create the animation for interactive games and movies such as Small Soldiers and Animaniacs. This was a huge home run, with broad applications. 

Facial Recognition Accurate Image 80 - 90% Accuracy 4 a (sigma) Report Software Algorithm Tech Support 1 per Month/ Sample of Stores Contact Vendor Drive-up Plan.doc... 

A range of cuvette photocentrifiiges which also operate in the gravitational mode are also available commercially. With these instruments a K factor, obtained either theoretically or experimentally, can be inserted in the software algorithm. 

The spectrum of each component of the formulation needs to be evaluated to ensure that there is no excipient interference for this method. These should be determined in the dissolution media to be used and at concentrations expected in the dissolution vessel. (Minor interference can be corrected for using software algorithms.)... 

In a modern diffractometer, computer software performs the search-match task. All PDFs of the ICDD can be stored in computer. A search-match program can find all the possible matches for a specimen. The software algorithms also can identify more than one crystalline phase in a specimen. It searches the recorded pattern with its background, and adds candidate crystalline phases together to compose, rather than decompose, an observed multiphase pattern. 

Josephs, J.L. Sanders, M. Langish, R.A. Whitney, J. Phillips, J.J. Detection and Characterization of Pharmaceutical Metabolites, Degradants and Impurities by the Application of MS/MS Software Algorithms, in Proceedings of the 51st ASMS Conference on Mass Spectrometry and Allied Topics, Montreal, Canada, June 8-12, 2003. 

However, there is a difference between conventional software algorithms and expert systems. Whereas conventional algorithms have a clearly defined result, an expert system may provide no answer or just one with a certain probability. The methodology used here is heuristic programming, and, depending on the point of view, the terms expert system and knowledge-based or rule-based system are often used synonymously. 

Now that we have defined the basic terms, the next logical step would be to think about the transition from data to information, knowledge, and action. Let us select three methods for turning data into information calculation, analysis, and interpretation. Calculation and analysis can be appropriately performed using algorithms based on linear — or imperative — programming. There is also a series of software algorithms available for automatic interpretation of data in many cases, a human expert is even required to validate the results. In contrast to that, the transition of... 

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