Data Management at NIST
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1 Data Management at NIST John Henry J. Scott 1 Raymond Plante Office of Data and Informatics (ODI) Material Measurement Laboratory National Institute of Standards and Technology Tuesday, March 20, 2018 Scientific Data Management for Photon and Neutron Facilities HZB, Berlin 1 johnhenry.scott@nist.gov
2 1 ODI Staff and Details: Gretchen Greene, Adam Morey, Chandler Becker, Peter Linstrom, Arlin Stoltzfus, Kim Tryka, Andrea Medina-Smith, Zachary Trautt, June Lau, et al. ITL Staff: Mary Brady, Alden Dima, Sharief Youssef, et al. Others: Office of Information Systems Mgt, Kathy Sharpless, many others Scott, RDA Photon & Neutron March 20, 2018
3 2 Incredible diversity of research programs Size, complexity, discipline Most data generated by small research groups (long tail) Conservative culture, resistant to change Must demonstrate high ratio of benefit to cost Little recognition for data sharing/publication for advancement Proprietary data formats Many bench instruments have opaque formats Vendors want to sell proprietary software as well as the instrument IT security Widely-used tools like Dropbox prohibited New deployments require A&A, ATO takes time and effort Scott, RDA Photon & Neutron March 20, 2018
4 3 NIST Non-Laboratory Activities Physics Information Technology Materials Neutron Facility Engineering Communications Office of Data and Informatics Materials Measurement Science Applied Chemical and Materials Biomolecular Measurements Biosystems and Biomaterials Chemical Sciences Materials Science and Engineering Synchrotron Radiation Science NSLS-II Scott, RDA Photon & Neutron March 20, 2018
5 4 NIST Non-Laboratory Activities Bob Physics Information Technology Materials Neutron Facility Engineering Communications Office of Data and Informatics Materials Measurement Science Applied Chemical and Materials Biomolecular Measurements Biosystems and Biomaterials Chemical Sciences Materials Science and Engineering Ray John Henry Synchrotron Radiation Science NSLS-II Scott, RDA Photon & Neutron March 20, 2018
6 5 Standard Reference Data Distribution Sales Infrastructure Usage analysis and impact Improve web sites and user interfaces Provide APIs Research Data Improve data management practices Data management planning tools Laboratory automation Electronic Lab Notebooks NIST open data repository NIST data portal Data Science Informatics and analytics resource Liaison with NIST Information Technology Laboratory Big data Robert Hanisch Director, Office of Data and Informatics Cloud computing National Strategic Computing Initiative Community National Data Services Consortium Research Data Alliance Other US federal agencies (NIH, DOE, NSF) CENDI National Metrology Institutes (NMIs) BIPM (Paris) CODATA, WDS Scott, RDA Photon & Neutron March 20, 2018
7 6 Discover Materials Resource Registry (data, code) International Metrology Resource Registry NIST Enterprise Data Inventory data.gov NIST Public Data Repository and Search Portal Standard Reference Data Materials Data Repository Materials Data Facility Persistent identifiers (DOIs, handles) Access Interoperate Materials Data Curator Data type registry Schema repository Lab info mgmt systems Scott, RDA Photon & Neutron March 20, 2018
8 Scott, RDA Photon & Neutron March 20,
9 8 Scott, RDA Photon & Neutron March 20, 2018
10 9 Scott, RDA Photon & Neutron March 20, 2018
11 Scott, RDA Photon & Neutron March 20,
12 11 Search NIST public data records View metadata Filter results Access data files, metadata APIs allow interoperability with client tools Records link to Public Data Repository Scott, RDA Photon & Neutron March 20, 2018
13 Scott, RDA Photon & Neutron March 20,
14 13
15 NIST Public Data Repository Basic Landing Page 14
16 NIST Public Data Repository Basic Landing Page 15 Published data landing page example The Public Data Repository provides capabilities for rich Data Publications Supports NIST Extended metadata model for domain science Standards for data publication are implemented
17 Scott, RDA Photon & Neutron March 20,
18 vetting investment richness of MD Impact and value 17 SRD Reference Data Resource Data data.gov public data Published Results Publishable Results Derived Data Working Data storage, sharing, and collaboration Scott, RDA Photon & Neutron March 20, 2018
19 18 SRD data.gov Reference Data Resource Data public data Published Results Publishable Results Derived Data Working Data storage, sharing, and collaboration Scott, RDA Photon & Neutron March 20, 2018
20 19 Creating a Data Management Plan Scott, RDA Photon & Neutron March 20, 2018
21 20 Creating an Enterprise Data Inventory Record Scott, RDA Photon & Neutron March 20, 2018
22 21 External Users Data.Gov Science Researcher Industry/Collaborators/Partners Public Data Listing Data & APIs Landing Pages Data Application Layers NIST Data Portal Collaboration Tools (Box, Google ) MIDAS (Management of Institutional Data Assets) Data Repository (DSpace, Islandora, Custom...) Custom Services/ Portals (SRD, DB, ) GitHub Socrata Common Services (DOI, Preservation) Data Review Data Package Systems Deployment Server & Network Storage Infrastructure Local Server/ Storage AWS EC2/S3 Scott, RDA Photon & Neutron March 20, 2018
23 22 NIST public data records hosted in external Socrata publishing system Provides web landing page view and catalog for tabular datasets Search, filtering, and visualization tools Auto-generated API allows users to access data by script rather than by website Scott, RDA Photon & Neutron March 20, 2018
24 Scott, RDA Photon & Neutron March 20,
25 Scott, RDA Photon & Neutron March 20,
26 Scott, RDA Photon & Neutron March 20,
27 26 Integrated Collaborative Environment (ICE), a.k.a. Hyperthought Running now at Developed by Air Force Research Laboratory Timely and Trustworthy Curating and Coordinating Data Framework (T2C2) 4CeeD system Running now at Developed by University of Illinois at Urbana-Champaign Also considering Discovery Environment for Relational Information and Versioned Assets (DERIVA) from USC Scott, RDA Photon & Neutron March 20, 2018
28 27 Capture instrument metadata at the source Metadata extractors Often must reverse engineer proprietary binary formats Move experiment metadata into database Enable search across many experiments Do not use filenames/file system for metadata storage Enable scripted data processing, calibration, feature extraction Support data management from acquisition to publication; improve reproducibility Scott, RDA Photon & Neutron March 20, 2018
29 Materials Data Curation System 28
30 Materials Data Curation System 29 Digital Data & Metadata (any format) GUI REST API Web Framework Exporter Data Analysis Infrastructure Simulation User Scripts Harvester Data Management & Search Engine Data Provider Harvester Measurement Data Provider Data Metadata Database Large Dataset Repository Images Large Files BLOBs
31 Scott, RDA Photon & Neutron March 20,
32 31 Substance Module Physical Quantity Types Scott, RDA Photon & Neutron March 20, 2018
33 NIST Public Data Repository Materials Resource Registry
34 Public Data Repository specializes in science-ready data products Standard Reference Data (SRD), Data Publications Collections of files, ancillary data (previews, figures), metadata Preservation Service package data for long-term storage Standards-based Packaging based on BagIt: NIST Preservation Profile
35 Basics: A Bag = a structured directory hierarchy (can be serialized, compressed) data directory preserves native data organization Manifest file provides checksums for each data file Packaging metadata Allows customization- profiles for storing metadata and other data Requirements: Transmission versus Preservation Aggregates heterogeneous files, Information preserving Self-describing, validate-able, corruption-detection Scalability to large collections: Transmission: fetch.txt lists URLs for externally retrieving files that are part of collection Preservation: should not rely on existence of external service
36 Splits a logical bag over multiple component bags Drivers: Data products that are large: total size or number of files Allows for more efficient storage and retrieval Efficient revisions to preserved data products Create new component bags that contain only the parts that have changed Profile formalizes relationships between bags Head bag : points to other component bags Defines how to recombine components to reconstruct complete bag Revisions create a new head bag
37
38 Registry federation Captures metadata for high-level resources repositories, databases, portals, services, software Multiple registries (no single master) trade resource descriptions via harvesting protocol Searchable registries make globally comprehensive collection searchable
39 Metadata framework supports extensibility, evolution Generic core metadata + extensions Domain-specific extensions Clients can ignore extensions it doesn t understand Materials Vocabulary Modust but practical: 3 tiers of detail See SKOS version available Based on XML, XML Schema Use of XSD Types to support plug-in extensions JSON-based version of techniques used in the PDR JSON Schema: schema definition, types, validation JSON-LD: tie definitions to community semantics
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