Software links

Peter Zavalij s web site at http //materials.binghamton.edu/zavalij follow the Software link. 

The most extensive sources of various software links are found at the International Union of Crystallography (www.iucr.org) and/or Collaborative Computational Project No. 14 (http //www.ccpl4.ac.uk) Web sites. 

A first port of call for checking out available crystallographic software. Links to and mirrors of single crystal and powder crystallographic software. Includes tutorials for some of the software and lists of available software Free CD ROM containing various Internet available single crystal and powder diffraction software and resources. Mainly intended for academics and students in the developing world... 

Where a visual deposit is created, image analysis can be used accurately to quantify the deposit. Benefiting from the availability of affordable video cards, some elegant processing and measurement systems are now on the market, e.g. Droplet Technologies (see reference list for address). Suitable software linked to a flat-bed scanners has also been used. 

In addition to audio extraction, DAB receivers are generally capable of decoding auxiliary data. These data can be used in conjunction with the user interface to control receiver functions, or for a completely separate purpose. A typical user interface contains a data display screen in addition to the usual receiver tuning and audio controls. This data screen can be used to obtain information about the programming, news reports, sports scores, advertising, or any other useful data sent by the station or an originating network. Also, external interfaces could be used to provide a software link to personal computer systems or other digital information and productivity devices. 

The raw data analysis and genotype calling is the first step and handled by the instrumentation software to yield genotype calls for each SNP and subject. The PG SNP Screen software links the sample identifiers back to the clinical database and performs extensive quality control analysis. Quality control includes comparison of genotypes from replicates of the same sample and from control samples to known genotypes. Verification of Hardy Weinberg equilibrium and analysis of quality scores supplied by the instrumentation software assists in establishing quality thresholds on SNPs and DNA samples. 

We are confident that any user of this combined evaluation technique, as well as the development of future test standards for manual ultrasonic testing will benefit from this result, because it allows a greater flexibility in the applicable method without loosing reliability. Often an expensive production of a reference block can be avoided and therefore testing costs are reduced. Since all calculations are performed by a PC, the operator can fully concentrate on his most important duty scanning the workpiece and observing the A-scan. Additional time will be saved for the test documentation, since all testing results are stored in the instrument s memory (the PC s hard drive) with full link to the Software World (Microsoft Word, Excel, etc.). 

The Evaluation system is a Windows based open system through DLL, Dynamic Link Library, which provides great flexibility in evaluation and presentation of data. It also makes it possible to customise evaluation and images for special applications The time gates can be set after testing and there is a 256 colour range for amplitude. The software include FFT -facilities which enables measurements on used probes for parameters such as center frequenzy and bandwidth. 

These tests generate several Gigabytes of data that are fed into a historical database. Although most of the analysis is performed automatically, human interaction is still needed to compare current and past data. Data are stored on optical CD S s from which the historical data bank are retrieved during field inspections from a mobile unit. Each of these is equipped with a CD-jukebox linked to an analysis station. The jukebox can handle 100 CD s, enough to store all previously recorded data. A dedicated software pre-fetches the historical data and compares it on-line with the newly acquired NDT-data. It is based on fuzzy algorithms applied to signal features. 

Among the current (ca 1997) selection of software systems which together help to exemplify the promise of computer graphics. Advanced Visualization Systems (AVS), stands out as one of the more extensible and practical of them to use. The premise behind development of the system was to provide modelers with a toolkit of modules having sophisticated intrinsics that would enable even casual programmers to link together multiple simple functionahties into a complex constmct with which to accomplish exactly the types of visualization and manipulations that their work required. Researchers... 

Structure and Nomenclature Search System. This system links the collection of chemical databases found in the Chemical Information System (CIS), one of the first interactive systems for stmcture and substmcture searching. References from the separate files can be retrieved by SANSS using CAS Registry Numbers, and the database of stmctures may be searched for stmctures or substmctures. An adaptation of the SANSS software for substmcture searching has been incorporated in the Dmg Information System of the National Cancer Institute for its own use (54). 

Measurements and Audits. The enabling element of continuous improvement is measurement. An old rule of thumb says that increased accuracy in measuring an energy use ultimately yields a reduction in use equal to 10% of the increased closure of the balance. A basic principle of economics is that any thing that is free is used in excess, ie, an unmetered electrical use is bigger than expected by at least 10%. Metering of the cost elements at each unit in a chemical plant provides effective accountabhity. Measurements should be linked via computer software to production as weh as to weather to result in maximum feedback. 

Wynn (1992, 1993) have presented sliort-eut studies of solids proeess flowslieet-ing. Custom-written software to solve the model equations has been used by a number of authors. It has also been proposed that symbolie manipulation paekages, like Mathematiea, ean be used to solve the population balanee equations as a stand-alone modelling environment or as a set of modules to be linked to a generie proeess simulation paekage sueh as SPEEDUP (Hounslow, 1989 Sheikh and Jones, 1996). 

A man clous chemical directoiy to industry sectors, manufacturers, sendees, careers, equipment and software, portals, events, organizations, institutions, software, and much, much more. Has links to other search sites. 

In this mode, the solid is no longer moving. The shifting of the inlet and outlet lines only simulates solid flow, and the solid flowrate downward is directly linked to the shift period. Proper selection of flowrates is required to stabilize the different fronts of species A and B in the proper zones. The adequate choice of the flowrates requires a minimum knowledge of the physico-chemical properties of the system. The influence of adsorption isotherms and plate numbers is simulated by the software. 

Appendix A provides a brief description of several existing hardware and software tools designed for CA research. Appendix B contains a useful list of CA and more general c omplcxity-related information sources availabk on the World Wide Web (WWW), subject-sorted into a total of 91 WWW Universal Resource Loc a-tor (URL) links in 16 categories. The book is indexed and includes an extensive bibliography. 

We conclude this chapter with a few illustrative color plates. Simple B W graphics are sufficient for viewing CA only in the special case when sites take on one of two values. In all other cases, color is indispensable for visualizing the behavior of the system. The plates were produced using the freely available CA software packages MCell, Cellab and WinCA. See Appendix A CA Research Tools for a description of these programs and links to web sites from which they can be HnwnlnnHpH... 

CAMPUS, the plastics database CAMPUS is an internationally known database software for plastic materials, developed by close cooperation with leading plastics producing companies. It is available worldwide from leading material suppliers. More than 50 plastics producers are participants of CAMPUS. Information about the latest list of participants and distribution addresses can be found at the CAMPUS homepage http //www.CAMPUSplastics.com/. This web site also includes extensive information about the data content of CAMPUS and links to the participants web sites. It is important to emphasize that only CAMPUS participants distribute CAMPUS diskettes. Each plastic producer distributes his own diskette to his customers without charge. 

The Madison Group and its European partner, M-Base, have developed, based on years of research and experience with material data systems, the concepts and software for the management of such application databases. This application database is searchable by part and application. Capability for general component information, multiple classifications, images and text and links to material properties is included. 

The work of Matthies et al. [22] collects the current issues, methods, and tools for DSS, and that of Argent et al. [23] describes a DSS generator within which users are able to select and link models, data, analysis tools, and reporting tools to create specific DSS for particular problems, and for which new models and tools can be created and, through software reflection (introspection), discovered to provide expanded capability where required. This system offers a new approach within which environmental systems can be described in the form of specific DSS at a scale and level of complexity suited to the problems and needs of decision makers. 

The transformation software will carry out a similar analysis and if more than one ion series is present will link the appropriate ions together and produce a transformed spectrum containing the relevant number of molecular species. 

The MARS software is adapted and compiled specifically for a given application. The software is organized into modules which can be interchanged as needed for a particular implementation. Most modules comprise a core of management, analysis, reporting, and plotting functions which are used for every implementation. For each application, a data acquisition module is adapted to suit the appropriate instrumentation. In addition, specialized analysis programming is added if required. The acquisition module, the core modules, and the specialized analysis modules, if any, are then linked into a customized application specific version of MARS. 

Due to its modularity, the software comes in many parts (shown in Fig. 9). The Chemkin package is composed of four important pieces the Interpreter, the Thermodynamic Data Base, the Linking File, and the Gas-Phase Subroutine Library. The Interpreter is a program that first reads the user s symbolic description of the reaction mechanism. It then extracts thermodynamic information for the species involved from the Thermodynamic Data Base. The user may add to or modify the information in the data base by input to the Interpreter. In addition to printed output, the Interpreter writes a Linking File, which contains all the pertinent information on the elements, species, and reactions in the mechanism. 

As the twentieth century came to a close, the job market for computational chemists had recovered from the 1992-1994 debacle. In fact, demand for computational chemists leaped to new highs each year in the second half of the 1990s [135]. Most of the new jobs were in industry, and most of these industrial jobs were at pharmaceutical or biopharmaceutical companies. As we noted at the beginning of this chapter, in 1960 there were essentially no computational chemists in industry. But 40 years later, perhaps well over half of all computational chemists were working in pharmaceutical laboratories. The outlook for computational chemistry is therefore very much linked to the health of the pharmaceutical industry itself. Forces that adversely affect pharmaceutical companies will have a negative effect on the scientists who work there as well as at auxiliary companies such as software vendors that develop programs and databases for use in drug discovery and development. 

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