A team of researchers in the USGS Minerals Program is improving and expanding the available methods for direct quantification of hexavalent chromium [Cr(VI)] in solids using innovative techniques. Synchrotron-based X-ray absorption spectroscopy (XAS) is currently the best available technique for direct quantification of Cr(VI) in solids at trace (ppm) levels and in phases lacking long-range atomic order. The USGS group has developed semi-automated peak-fitting methods to overcome user bias in this approach to quantifying Cr(VI).
Goal 3: Facilitate Access to Materials Data
- Identify Best Practices for Implementation of a Materials Data Infrastructure
- Support Creation of Accessible Materials Data Repositories
The availability of high-quality materials data is crucial to achieving the advances proposed by MGI. Materials data can be used for input in modeling activities, as the medium for knowledge discovery, or as evidence for validating predictive theories and techniques. If made widely available, disparate sources of materials data also could be inventoried to identify gaps in available data and to limit redundancy in research efforts. To benefit from broadly accessible materials data, a culture of data sharing must accompany the construction of a modern materials data infrastructure that includes the software, hardware, and data standards necessary to enable discovery, access, and use of materials science and engineering data.
Driven by a diverse set of communities with unique and heterogeneous requirements, this data infrastructure should allow online access to materials data to provide information quickly and easily. A set of highly distributed repositories should be available to house, search, and curate materials data generated by both experiments and calculations. Community-developed standards should provide the format, metadata, data types, criteria for data inclusion and retirement, and protocols necessary for interoperability and seamless data transfer. This effort should include methods for capturing data, incorporating these methods into existing workflows, and developing and sharing workflows. This strategy requires a structured approach starting with the commissioning of path-finding efforts to identify the required architecture, standards, and policies needed to build a materials data infrastructure. Important to note is that many of the needed information technology solutions are available or under development; the strategy defined here leverages these technical advances and concentrates on applying them in the context of materials research.