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Laboratory: National Renewable Energy Laboratory
Title: Laboratory Information Management (LIMS) and High-throughput Materials Discovery Data
Systems
Class: Computational 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 highperformance 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 highthroughput 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 The LIMS focuses on network-ready instrumentation. It can be expanded to support
Bounds: 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 The LIMS can autonomously collect data for archiving and processing. Researchers also can
Aspects: 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.
Capability Robert White, Sr. Scientist, [email protected], 303-384-7802;
Expert: Kristin Munch, Group Manager Visualization and Analysis, Computational Science Center,
[email protected], 303-275-4012
112 LightMat Capability
December 2015
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References: “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
Advanced Energy Materials, 4 (2014) 1301821. DOI: 10.1002/aenm.201301821
Macromolecules, 46 (2013) 3367. DOI:10.1021/ma400238t
Physical Review B 85, 115104 (2012), http://dx.doi.org/10.1103/PhysRevB.85.115104
Website: http://www.nrel.gov/esif/analytics.html
https://www.nrel.gov/energysciences/csc/
https://materials.nrel.gov
112 LightMat Capability
December 2015