Showing posts with label Cheminformatics Software. Show all posts
Showing posts with label Cheminformatics Software. Show all posts

HSC Chemistry - Chemical Reaction and Equilibrium Software

Chemical Reaction and Equilibrium Software HSC Chemistry is the world's favorite thermochemical software with a versatile flowsheet simulation module. HSC is designed for various kinds of chemical reactions and equilibria calculations as well as process simulation.

The current HSC version 7.0 contains 22 calculation modules:

1. Sim - Process simulation
2. Reactions Equations
3. Heat and Material Balances
4. Heat Loss Calculator
5. Equilibrium Calculations
6. Electrochemical Cell Equilibriums
7. Eh-pH Diagrams - Pourbaix
8. H, S, C and Ellingham Diagrams
9. Tpp Diagrams - Stability diagrams
10. Lpp Diagrams - Stability diagrams
11. Water - Steam tables, etc.
12. H, S, Cp Estimates
13. Conversions - Species to elements
14. Mineralogy Iterations
15. Periodic Chart - Elements
16. Measure Units
17. HSC AddIn Functions
18. Data - Statistical analysis
19. Geo - Mineralogical calculations
20. Map - GPS material stock
21. Fit - Numerical Data fit
22. Aqua

The name of the program is based on the feature that calculation modules automatically utilize the same extensive thermochemical database which contains enthalpy (H) , entropy (S) and heat capacity (C) data for more than 25 000 chemical compounds. This database is equivalent to more than twenty thick data books. HSC contains also other databases:

1. H, S and Cp Thermochemical Database
2. Water Steam/Fluid Database
3. Heat Conduction Database
4. Heat Convection Database
5. Surface Radiation Database
6. Gas Radiation Calculator
7. Particle Radiation Calculator
8. Elements Database
9. Measure Units Database
10. Minerals Database with 3581 minerals
11. Aqueous Solution Density Database
12. The Pitzer parameter database

The objective of HSC is to make conventional thermodynamic calculations fast and easy to carry out using personal computers. Therefore HSC has a wide range of applications in scientific education, industry and research. Thermochemical calculations are useful, for example, when developing new chemical processes and improving old ones. HSC Chemistry is also a useful tool for universities and schools in chemical practicals and studies.

Traditionally, thermodynamic calculations based on experimental or assessed data have utilized stability functions in various thermodynamic data books and papers in scientific journals. The difficult searching stage and complicated calculations, as well as inconsistencies arising from different selections of standard and reference states, have made this calculation procedure quite time-consuming.

HSC Chemistry offers powerful calculation methods for studying the effects of different variables on the chemical system at equilibrium. For example, if the user gives the raw materials, amounts and other conditions of almost any chemical process, the program will give the amounts of the product as a result. HSC also makes heat and material balance calculations of different processes much more easily than any manual method. The Eh-pH-diagrams option also offers a very fast way of studying the dissolution and corrosion behavior of different materials.

Of course, HSC cannot solve all chemical problems, because it does not take into account the kinetics (rates) of the chemical reactions and non-ideality of solutions. However, in many cases it is a very inexpensive and useful tool which helps to find the optimal reaction conditions and yields for experimental investigations without expensive trial-and-error chemistry.

Software Link : HSC Chemistry - Chemical Reaction and Equilibrium Software
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Canvas - Cheminformatics Software

Canvas is a powerful suite of cheminformatics tools built on innovative technologies that achieve unmatched performance and versatility. Canvas offers solutions to a wide range of problems faced by researchers with all levels of modeling expertise.

Details
The discovery of novel therapeutic agents requires exploring increasingly expanded and complex chemical space, resulting in rapidly growing data proliferation. Computational techniques that scale favorably with the expanding chemical space and provide efficient insights have become critical to any lead discovery and lead optimization effort.

Cheminformatics techniques such as fingerprint-based similarity searching and substructure matching can screen millions of compounds in seconds; clustering and diversity selection can analyze and improve the content of real and virtual compound libraries; principal components analysis and self-organizing maps reduce complex, high dimensional information into easily visualized relationships in a small number of dimensions; and supervised learning techniques offer quantitative models that elucidate structure-activity relationships and provide insights into new compounds' activities.

Software link: Canvas - Cheminformatics Software
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