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It has been over 20 years since the National Institute of Standards and Technology (NIST) launched the first web version of its X-ray Photoelectron Spectroscopy (XPS) database (Lee et al., 2002; Wagner, 1991) which has approximately 1000 active users every day. This database was recently redesigned to meet NIST security requirements and to include new features and enhancements. The new application is built upon a relational database using a cross-platform and open-source framework (Henning et al., 2002). In addition to a modern design interface, the new features include custom-built components for displaying formatted molecular formulas and spectral lines, for sorting spectral lines, and for graphical display of chemical shifts of binding energies, Auger-electron kinetic energies, and Auger parameters for elements in different compounds.

As a result of a number of national initiatives, we are seeing rapid growth in the data important to materials science that are available over the web. Consequently, it is becoming increasingly difficult for researchers to learn what data are available and how to access them. To address this problem, the Research Data Alliance (RDA) Working Group for International Materials Science Registries (IMRR) was established to bring together materials science and information technology experts to develop an international federation of registries that can be used for global discovery of data resources for materials science. A resource registry collects high-level metadata descriptions of resources such as data repositories, archives, websites, and services that are useful for data-driven research. By making the collection searchable, it aids scientists in industry, universities, and government laboratories to discover data relevant to their research and work interests. We present the results of our successful piloting of a registry federation for materials science data discovery. In particular, we out a blueprint for creating such a federation that is capable of amassing a global view of all available materials science data, and we enumerate the requirements for the standards that make the registries interoperable within the federation. These standards include a protocol for exchanging resource descriptions and a standard metadata schema for encoding those descriptions. We summarize how we leveraged an existing standard (OAI-PMH) for metadata exchange. Finally, we review the registry software developed to realize the federation and describe the user experience.

The International Materials Resource Registries (IMRR) working group of the Research Data Alliance (RDA) was created to spur initial development of a federated registry system to allow for easier discovery and access to materials data. As part of this effort, a controlled vocabulary and metadata schema were developed with contributions from members of the working group and other experts. Here we describe the process, the resulting vocabulary and XML schema, and lessons learned in the development and use of the schema.

The current push for rigor and reproducibility is driven by a desire for confidence in research results. Here, we suggest a framework for a systematic process, based on consensus principles of measurement science, to guide researchers and reviewers in assessing, documenting, and mitigating the sources of uncertainty in a study. All study results have associated ambiguities that are not always clarified by simply establishing reproducibility. By explicitly considering sources of uncertainty, noting aspects of the experimental system that are difficult to characterize quantitatively, and proposing alternative interpretations, the researcher provides information that enhances comparability and reproducibility.