Strontianite Raman spectrum

Raman spectrum of aragonite taken at ambient pressure (1 bar) and temperature (25˚C). From: Farsang, S., Facq, S. and Redfern, S.A.T., 2018. Raman modes of carbonate minerals as pressure and temperature gauges up to 6 GPa and 500 C. American Mineralogist: Journal of Earth and Planetary Materials, 103(12), pp.1988-1998 in Farsang, S., Widmer, R.N. and Redfern, S.A.T., 2020. High-pressure and high-temperature vibrational properties and anharmonicity of carbonate minerals up to 6 GPa and 500 ˚C by Raman spectroscopy. Under review at American Mineralogist.

Aragonite Raman spectrum

Siderite Raman spectrum

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Magnesite Raman spectrum

Dolomite Raman spectrum

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Aragonite Raman spectrum

FarsangEtAl_LPSC2015

In recent years, the growth of scientific data and the increasing need for data sharing and collaboration in the field of environmental chemistry has led to the creation of various software and databases that facilitate research and development into the safety and toxicity of chemicals. The US-EPA Center for Computational Toxicology and Exposure has been developing software and databases that serve the chemistry community for many years. This presentation will focus on several web-based software applications which have been developed at the USEPA and made available to the community. While the primary software application from the Center is the CompTox Chemicals Dashboard almost a dozen proof-of-concept applications have been built serving various capabilities. The publicly accessible Cheminformatics Modules (https://www.epa.gov/chemicalresearch/cheminformatics) provides access to six individual modules to allow for hazard comparison for sets of chemicals, structure-substructure-similarity searching, structure alerts and batch QSAR prediction of both physicochemical and toxicity endpoints. A number of other applications in development include a chemical transformations database (ChET) and a database of analytical methods and open mass spectral data (AMOS). Each of these depends on the underlying DSSTox chemicals database, a rich source of chemistry data for over 1.2 million chemical substances. I will provide an overview of all tools in development and the integrated nature of the applications based on the underlying chemistry data. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.

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Calcite Raman spectrum

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