Laboratory Information Management and High-throughput Materials Discovery Data Systems

National Laboratory: 
National Renewable Energy Laboratory
Computational Tools Class: 
Data Tools
Description: 

The National Renewable Energy Laboratory’s Computational Science Center offers a data ecosystem to handle both experimental laboratory data (Laboratory Information Management, or LIMS) and high-throughput materials simulation data generated on high-performance computers. The LIMS provides the ability to automatically harvest, translate, and extract data into network-accessible databases. This creates analysis-ready data in a platform for data mining and collaboration. To date, LIMS has more than 1.2 million data files collected. The data produced through the LIMS then can merge with materials discovery on high-performance computers through its automated capture of high-throughput materials simulation data into accessible databases, enabling advanced search, query, and analysis on material properties and flexible sharing of materials data sets among researchers.

Capability Bounds: 

The LIMS focuses on network-ready instrumentation. It can be expanded to support manual processes and data annotation. Materials Discovery on high-performance computers focuses on materials calculations for certain materials characteristics and technology applications. The capability itself is the underlying data system, which can be instantiated for any computational materials data output.

Unique Aspects: 

The LIMS can autonomously collect data for archiving and processing. Researchers also can upload analyzed data into the system. In addition, it can track samples and experimental projects. Based on current understanding, no other laboratory has this capability. Materials Discovery on high-performance computers enables visual, interactive searches of material properties using chemical building blocks and material property ranges; three-dimensional interactive molecular visualization; and accessibility of public data sets.

Availability: 

These systems currently are available and hosted as a resource in the NREL Energy Systems Integration Facility (ESIF)’s High Performance Computing data center. The LIMS functions on 38 instruments across seven laboratories and can be expanded to any instrumentation at NREL. The Materials Discovery system can be instantiated as a focused capability for LightMat.

Single Point of Contact: 

Name: Robert White
Email: Robert.White@nrel.gov
Phone: 303-384-7802

References: 
  1. “Handling Large and Complex Data in Photovoltaic research Institution Using a Custom Laboratory Information Management System”. R.R. White, K. Munch; MRS 2013 Fall Proceedings Vol. 1654 http://arxiv.org/abs/1403.2656 http://dx.doi.org/10.1557/opl.2014.31
  2. Advanced Energy Materials, 4 (2014) 1301821. DOI: 10.1002/aenm.201301821
  3. Macromolecules, 46 (2013) 3367. DOI:10.1021/ma400238t
  4. Physical Review B 85, 115104 (2012), http://dx.doi.org/10.1103/PhysRevB.85.115104
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