Associated Vendor :
The JCPDS - International Centre for Diffraction Data® (ICDD) and Materials Data® (MDI) are now a united company. How will this unison create better solutions for companies seeking better analysis tools for XRD data?
The ICDD had its beginnings 80 years ago as part of ASTM, and MDI was founded over 30 years ago by Quintin Johnson who was a scientist and division leader at Lawrence Livermore National Laboratory. Both ICDD and MDI have a proud history of serving the scientific community and as a unified ICDD organization, continue this service. The ICDD Powder Diffraction File™ (PDF®) databases and MDI JADE® software are used around the world for the analysis of X-ray (as well as electron and neutron) diffraction data for materials identification and characterization. The PDF database is compatible with all vendor diffractometer software and JADE is compatible with all vendor diffractometer data file formats. Through input from our users and ICDD members, as well as other equipment manufacturers, we are able to provide a complete and continuously enhanced analysis solution for analytical scientists. One example of how we are able to help users, there are laboratories that are in need of new analysis software and database but are not in a position to be purchasing a new diffractometer. The available combination of PDF and JADE provides an effective solution that meets the scientific as well as the business needs of a company.
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Why is accurate powder diffraction data so important to the pharmaceutical industry? What are some issues relating to drug development that can be streamlined with accurate, reliable, and easily referenced XRD data?
The identification of active pharmaceutical ingredient (API) phases, particularly polymorph forms, used in formulations are critical to insure drugs consumed by people (and pets) are safe and stable. The API in the pill, capsule, or solution intended for drug delivery is just one of the formulary components. In addition, pharmaceutical formulations are comprised of many excipients. The ability to correctly identify all components as part of drug development as well as during the manufacturing process is important for regulatory approval and to ensure efficacy. When an original API patent expires, generic versions of the drug are often produced and it is important that the generic version is identical to the original API. With accurate, reliable, and easily referenced data the PDF databases provide the support pharmaceutical scientists need to facilitate drug development and formulation characterization. The PDF-4/Organics database is comprised of API and excipient phase data to provide this support to the pharmaceutical industry for phase identification and quantitative analysis, and every PDF entry is editorially reviewed and assigned a quality mark. We are proud to say ICDD’s Quality Management System is ISO 9001:2015 certified by DEKRA.
How does International Centre for Diffraction Data (ICDD) curate their XRD databases for XRD as it relates to the pharmaceutical industry?
ICDD has three principle sources of data that are included in the PDF databases. The first source is data contributed by individual scientists either by the scientist sending the data to ICDD or ICDD extracting the data from published literature. This literature can include journal articles, books, and patents. A second source of data is through ICDD’s Grant- in-Aid program. As part of our philanthropic mission, ICDD provides financial support for scientists around the world that are involved with materials studies and using diffraction techniques for characterization. These grants result in diffraction data provided to ICDD for inclusion in the PDF. One of these grants supports crystal structure determination of pharmaceutical APIs using powder diffraction data. A third source of data is through partnerships with other database organizations. In 2020 ICDD and Cambridge Crystallographic Data Centre (CCDC), publishers of the Cambridge Structural Database (CSD), announced a new agreement that allows select CSD data with atomic coordinates to be published in the ICDD PDF-4/Organics database. This select data includes pharmaceutical and bioactive entries, enhancing the phase identification and quantitative analysis applications of PDF-4/Organics. For those who need to do drug design and modelling studies, the CSD will be the database of choice. By working together, ICDD and CCDC are helping the user community achieve better and faster results.
Specifically, what applications do you provide to the pharmaceutical industry to analyze, and simulate XRD data. Can you give us some specifics regarding their features and benefits?
ICDD databases have software allowing for datamining of all PDF entries, those entries number over 1 million across the database platforms. JADE software has proprietary search-match algorithms that excel in phase identification. Quantitative analysis for multiphase samples, such as a pharmaceutical formulary, can be accomplished in JADE using Rietveld refinement, in cases where the crystal structure is known, and using whole pattern fitting when some phases do not have a reported crystal structure, such as an amorphous or semi crystalline polymer excipient. Advanced features such as One-Click Analysis can process data, identify phases, and provide quantitative analysis. One synergy between PDF and JADE is the ability to import PDF datamining results into JADE resulting in an enhanced phase identification capability, particularly for minor and trace phases. Simulation of XRD data from a PDF entry allows a user to see the effect crystallite size and preferred orientation have on a diffraction pattern. JADE is able to simulate a diffraction pattern from a crystal structure, which is very useful, for example, when a new API is proprietary to a company and not available to publish in the PDF. These patterns simulated in JADE can be included in a user created database for search-match of a company’s unique materials.
Looking forward, are there any industry trends or issues that will affect the industry regarding the increased need for accurate phase identification and how will ICDD provide these solutions to the market?
The COVID-19 pandemic has demonstrated that drug development timelines must be shortened in order to deliver critical medications. Once a disease is understood and a pharmaceutical solution is pursued, analysts will need tools to correctly identify phases and confirm the drug formulary is composed of the correct phases. Smart software with machine learning functionality will be required as part of the drug discovery protocol. Access to an accurate database and world class software are two necessary components that will help scientists in their pursuit of life-saving drugs. ICDD has software and database scientists committed to providing continuous innovations and enhancements of the PDF databases and JADE software to meet the needs of the pharmaceutical community.