DATA SYSTEMS FOR SAMPLE- BASED OBSERVATIONS 1 Kerstin Lehnert

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Data from Samples  Distributed data acquisition  Different labs/researchers analyze the same sample or subsamples of it.  Distributed data publication  Different data for the same sample are published in different papers.  Distributed data archiving  Data for the same sample are kept in different data systems.  Integrated data access required to maximize utility. 3

Geochemical Data  diverse  hundreds of parameters  thousands of materials  vary with space and time over a range of more than ten orders of magnitude  complex  mostly sample-based with complex relations among samples & subsamples  distributed data acquisition (one sample analyzed in different labs by different researchers at different times)  Idiosyncratic data acquisition methods 4

Geoinformatics for Geochemistry  DATABASES  thematic geochemical databases (PetDB, SedDB, VentDB)  DATA REPOSITORY  Geochemical Resource Library  REGISTRIES  System for Earth Sample Registration SESAR  IEDA Data Publication Agent of the STD-DOI system (DataCite®)  GeoPass: single sign-on authentication system  DATA ACCESS & ANALYSIS TOOLS  GfG user interfaces  EarthChem Data Engine (Portal) 5

EarthChem XML DB Metadata catalog datasets (original data & derived products) GCDM DB GfG Architecture 6 USGS NAVDAT GEOROC EarthChem Portal GfG Data Entry User Submission External Databases Topical Data Collections Geochemical Resource Library

GeoChemical Data Model 7 observed value publicationdata source method/DQ sample feature of interest collection, geospatial analysis material preparation, obs. point

Metadata  Geospatial  Geographical coordinates  Geographical names  Collection  Sampling technique  Field program  Description & Age  Classification  Texture  Alteration  Age  Data Quality  Technique  Instrument  Laboratory  Precision  Reference material measurements  Correction procedures

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Standards for Data Access & Integration  WMS, WFS  For visualization tools  OAI-PMH  For joint data inventories  EarthChemML  For integration across geochemical data systems  For interoperability with other systems 16

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IEDA System-wide Inventory Inventory Expedition Metadata Reference Metadata Dataset Metadata Geospatial Metadata RSS feed MGDS SESAR EarthChem GRL Geochem DBs Object Registration   Object Metadata Object Registration   Object Metadata  Chemical Data Cruise Info   Chemical Data Cruise Info  DOI Registration

EarthChem Portal 19 PetDB Others USGS GEORO C NAVDA T EarthChem Data Engine Database XML EarthChem Data Engine Search & Visualization Partner databases encode their data & metadata in XML and send them to the EarthChem portal database in Kansas. Queries submitted at the EarthChem portal search the contents of the EarthChem Portal Database.

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Access Levels

EarthChemML

EarthChem Repository: user submission  need tools that are easy to use and support the data flow from lab to publication  ideally, represent ‘pipelines’ for data capture early in the data acquisition process  tools need to include data validation and DQC procedures  offer citable data publication  need data policies 23

IEDA data publication service 24

STD-DOIs  The STD-DOI metadata are mainly Dublin Core elements, plus data specific elements.  The metadata transmitted to the National Library via web service (HTTP/SOAP) and incorporated into the library catalogue.  The metadata may contain references to other objects (DOI, IGSN,...):  Element  isCited, isParent, isChild, isDuplicate, … 25

STD-DOIs  The element can be used to point to other electronic objects:  Point to the literature where the data set is interpreted.  Point to samples, from which the data were derived.  Point to other datasets that belong to the same collection of datasets.  These links can be used by machines (e.g. data portals) to make search suggestions and thus aid discovery of data, literature and samples, or other added value services. 26

STD-DOI System Architecture

Data DOIs 28

Information Discovery Link to publication Citation of data IGSN points to sample

The International GeoSample Number 30

Ambiguous Sample Naming Examples from the PetDB Database Sample names are duplicated. Sample names are modified or changed. Sample names are duplicated. Sample names are modified or changed.

 Provides & manages unique identifiers for samples  IGSN - International Geo Sample Number  Assigned upon registration of sample metadata  Catalogs & archives sample metadata  Access to sample metadata via web site & web services  Long-term preservation of metadata  Link to sample archives  Facilitates links to data  IGSN will be incorporated into persistent resolvable GUIDs

IGSN:SIO8JH3M4 International GeoSample Number A Global Unique Identifier for Earth Samples  Strict syntax (9 digits, alphanumeric)  First three characters are unique user code (registered with SESAR)  Last 6 characters are random numbers + letters  Allows 2,176,782,336 sample identifiers per registrant  Does not replace personal or institutional names.  Applied to samples & sub-samples  system tracks relations 33 Name space 

Geoinformatics for Geochemistry Core Core Section 1 Core Section 3 Core Section 2 Sample 1 Sample 2 Sample 1 Sample 2 Sample 3 Sample 1 Sample 2 Sample 3 Rock powder Mineral conc. Leachate Fossil separate Microprobe mount Parent Child Parent IGSN:XXX IGSN:XXX0065B3 IGSN:XXX9K23G6 IGSN:XXX07ST4K IGSN:XYZ0G693M IGSN:ABC0L98SW IGSN:ABC0L53NW IGSN:ABC0L653X IGSN:ABC078HGB

Sample Types  “Sampling events” such as holes, cores, dredges, stratigraphic sections  “Individual samples”: specimens rocks, minerals, fossils, fluid samples, precipitates, synthetic material, etc.  “Sub-samples” of any of above: processed samples such as mineral or fossil separates, leachates, thin sections, etc.

Sample Registration Spreadsheet forms for batch loading Interoperability (web services) Interoperability SESAR Web Site

Implementation Challenges  Diversity of users  Large sampling campaigns (IODP, ICDP, ECS)  Repositories  Data systems  Individual investigators  Diversity of sample types  Integration into existing policies, procedures, data systems  International scope  Connectivity in the field 37

Solutions  Schema improvements  Web-service based registration from client data systems  Distributed system of registration nodes (Trusted Agents)  Handle service for IGSNs (persistent, resolvable)   Tools to facilitate registration  iSESAR (registration via iPhone)  eCollections (personal sample management)  webCollections (hosting services for repositories)  IGSN International Consortium 38