Scientific software extensibility

Early scientific software packages focused on compilers, individual applications, and specific aspects of computer support such as statistics. More recently, software packages provide a broad, integrated, easy to use, and extensible set of capabilities to support research data management. RS/1 (TM) is described as an example of modern scientific software. 

Advances in computer science continue to serve as the basis for new extensions to software products. In particular, artificial intelligence techniques have begun to mature to the point at which they can play a role in scientific software. In the future, scientific software will incorporate expert systems technology in order to provide a new level of assistance to scientists in applying statistical and graphical techniques to data analysis. 

Two major areas are likely to be the focus of expert systems in the scientific software area assisting users without extensive statistical training in starting to use statistics, and helping design multifactor experiments. 

It is important to understand the overall principles of the methods rather than rely too much on any individual piece of software or application. In fact the algorithms are straightforward and can be easily implemented computationally. For any individual instrumental technique, be it HPLC, or electrochemistry, or electronic absorption spectroscopy, and any specific application, such as process control or environmental monitoring, specific extensions are needed, and different workers from different scientific environments often assume that their own elaborations are generally transportable. This is often not the case, but a basic understanding of the methods reported in this paper provides a generic starting point for analytical calibration. 

With the advent of vector processors over the last ten years, the vector computer has become the most efficient and in some instances the only affordable way to solve certain computational problems. One such computer, the Texas Instruments Advanced Scientific Computer (ASC), has been used extensively at the Naval Research Laboratory to model atmospheric and combustion processes, dynamics of laser implosions, and other plasma physics problems. Furthermore, vectorization is achieved in these programs using standard Fortran. This paper will describe some of the hardware and software differences which distinguish the ASC from the more conventional scalar computer and review some of the fundamental principles behind vector program design. 

The publication record is an appropriate measure of the overall impact of software in both business and nonbusiness environments. Pharmaceutical, chemical, agrochemical, and biotechnology companies have been among the prime purchasers of commercial software. Academicians use these same software packages, which they usually can acquire relatively inexpensively. Although scientists in industry do not experience the same pressure to publish as academicians and therefore tend not to publish the same quantity of papers, many of the leading computational chemists in industry do publish as extensively as their academic counterparts. Thus the scientific literature gives a reasonable measure of the frequency with which software played a role in publications. Comparisons can be made based trends in those frequencies. 

For scientific investigations the principal experimental methods are based on the measurement of physical adsorption. Results provide data on surface and pore size distribution. A recent publication showed that for a complete pore structure analysis complex calculations are necessary which demand the application of computers. Extensive software is available that includes presentation of the results as graphics that can be easily interpreted. However, it must be emphasized that all results are obtained indirectly through the use of models therefore, they can only be seen within the context of the applicable preconditions. If this is not considered, the conclusions may not be physically valid. 

In particnlar, cheminformatics has gained increasing awareness in a wide scientific commnnity in recent decades. One of the fnndamental research tasks in this area is the development and investigation of molecnlar descriptors, which represent a molecule and its properties as a mathematical vector. These vectors can be processed and analyzed with mathematical methods, allowing extensive amounts of molecular information to be processed in compnter software. 

Molecular dynamics and its extension to fluid dynamics were the two main computational efforts, but a new version of IBMOL and of other codes had to be written once more. The IBM postdoctoral program was eventually extended also to Poughkeepsie site and later to the Kingston site, with full industrial IBM efficiency , namely, I had to prepare a yearly detailed research plan with inclusion of both permanent and temporary (the postdoctorals and the visitors) personnel, and since IBM was in a growth period, the expected yearly manpower increase My work was supposed to contribute to IBM understanding of the future needs in the scientific market for computer hardware and software this did imply for me close contacts with IBM Headquarters in White Plains and in Armonk, with Dr. Anderson and his staff, and a very active participation for me and for all my collaborators to many IBM scientific meetings, in USA and abroad, where IBM would announce and market his products. 

The SCIRun software system is an integrated, extensible, visualization-driven, open source, problem solving environment that has been developed at the University of Utah s Scientific Computing and Imaging Institute [51]. 

Development of professional software tools with extensive background databases has continued over the past 15 years and provides a basis for efficient realization of studies covering both industrial product and process development and detailed analysis in the context of scientific research. 

ABSTRACT With the development of globalization and big science era, and the growing interdisciplinary infiltration degree, scientific cooperation has become an effective way of scientific researchers collaborate with each other, which is to improve the scientific research level and efficiency. Using information visualization software Itginsight, the paper analyzes the co-authorship network, co-institution network and national (or regional) co-authorship network of the Dye-Sensitized Solar Cells (DSSCs) related papers indexed SCIE in Web of Science database. The results of the study demonstrate that it is very extensive in the domestic cooperation study, however relatively lack in the international cooperation study on Dye-Sensitized Solar Cells. 

ChromSword for computer-assisted HPLC method development was developed between 1990 and 1995 as an extension of ChromDream HPLC method development software [1]. In 1999, the first version for automatic HPLC optimization was developed and launched by S. Galushko in collaboration with Merck KGaA (Darmstadt, Germany). As a result of cooperation with VWR International Scientific Instruments, Darmstadt, Germany, Hitachi High Technologies... 

---