MaterialsRegistryWorkingGroupMeeting

ChandlerBeckerandRayPlante

Sharief Youssef,AldenDima,ZacharyTrautt,KimberlyTryka,RobertHanisch,JimWarren,MaryBrady

NationalInstituteofStandardsandTechnology

LauraBartoloNorthwesternUniv.

RDAPlenary,15Sept2016

CurrentWGmembers(9/13/16)

• BrianMatthews– ScienceandTechnologyFacilities

Council• ChandlerBecker

– NationalInstituteofStandardsandTechnology

• ClarePaul– AirForceResearchLaboratory

• DeborahMies– Granta Design,Ltd.

• Haiqing Yin– BeijingUniv.ofScienceandTech.

• JamesWarren– NationalInstituteofStandardsand

Technology• KathleenFontaine

– RochesterPolytechnicInstitute(RDA)• LauraBartolo

– NorthwesternUniv.

• RaphaelRitz– MaxPlanckSociety,Garching

• RaymondPlante– NationalInstituteofStandardsand

Technology• RobertHanisch

– NationalInstituteofStandardsandTechnology

• Sharief Youssef– NationalInstituteofStandardsand

Technology• TobiasWeigel

– GermanClimateComputingCenter(DKRZ)

• Vasily Bunakov– ScienceandTechnologyFacilities

Council• ZacharyTrautt

– NationalInstituteofStandardsandTechnology

Sayafewwordsaboutyourproject.

Anynewpeoplewhohaven’tjoinedyet?

Overview

• MotivationforWGandrelatedefforts• Summaryoftimelinefromcasestatement• ProposedactivitiesandtopicstoaddressinWG

• NISTpiloteffort• Thoughtsonhowtoproceed,followedbydiscussion

Motivationfortheworkinggroup

• Manymaterialsresourcesexist(datasets,websites,repositories,registries,etc.),andthenumberisgrowing.

• Howcanwelinktheminawaythatmakesiteasiertofindandsharerelevantinformationanddata?

Startbycreatingcatalogsofresources

Hostedinmanydifferentlocationswithdiversecontent

Thenconnectthem

Viadata- andinformation-sharingprotocols

Whatisaregistry?

• Registryisacatalogcontainingdescriptionsofresources* thatareusefulfor(materialsscience)data-drivenresearch* Mainlydatasets,databases,anddataservices* Canalsobeportals,software,organizations,…

• Astartingpointfordiscovering usefuldataandtools– Bymakingthemetadatadescriptionssearchable– Candirectuserstothewebsitesthathostthedata

Connectedcatalogs

Turninto…

BuildingaRegistryFederation• Whatdoesfederationmean?

– Comprisedofanetworkofregistries;thereisnosingleRegistryAnyregistrycancollectaglobally-comprehensivecollectionofresourcedescriptionsandmakeitsearchable

– ResourcemetadataexchangeThereacommonmechanism(s)forsharingdescriptionsofavailabledataresources

– AllowlocalmetadatacurationAnyorganizationcanrunregistryoftheirowndataresourcesandshareitwiththeworld

• Whyfederate?– Distributemetadatacuration

Allowexpertswhoprovide/operatedataresourcestomanagehowtheyaredescribed,updatedescriptionsastheyevolve

– Nosinglepointoffailure(includingfundingfailure)– Allowinnovationinprovidingsearchcapabilities

• Howdowefederate?– Commonmetadataexchangemechanism

WeproposestartingwithOAI-PMH– Commonmetadataschema

ARegistryFederation

Local PublishingRegistry

FullSearchableRegistry

FullSearchableRegistry

DataCenters

harvest(pull)

Local PublishingRegistry

Portal

Dataset

Database

Dataset

Portal

Database

Small DataProviders

Dataset

Dataset

Dataset

e.g.operatedbyNIST

e.g.operatedby MaterialsDataFacility

MaterialsProject

NOMAD

DataRepository

MDF

datacollections

manualentry

harvest(pull)

Keyfeatures:- Networked(robustness)- Exchangelocallycuratedmetadata- Supportsearchanddiscovery

WantThis…

Commonprotocols

Mappingsbetweencontentandapproachesofdifferentprojects

NotThis…

Lotsofincompatibleresourcesandcatalogs

Confusion,frustration,dataloss,missedopportunity

Words,words,words

• Forthistowork,weneedwordsthatdescribetheresources beingregistered

• Sometermsaregeneric(basedonDublinCore(dublincore.org)):– Organization– Contactinformation– Accessmethodsandlocations

• Butothershavetobedomain- (i.e.,materials-)specific

• Notthecompletemetadatarequiredtofullydocumentthedataintheresource

• Wanttobeuser-friendly,whichcurrentlymeansselectingfromarelativelylimitedlistofhigh-leveltermsandusingsearchablefreetext

ResourceConceptModel

• AResource is– Athingwewanttodescribeanddiscover– Anidentified,described,anddiscoverablecomponentofthedistributed

dataenvironment– Differenttypesofresources

(somecanbeofmultipletypessimultaneously)– Modelimpliessomecommonmetadata,eachsubtypecanadd

additionalmetadata

What kinds of Resources do we want to share and discover?

CategoriesofResourceMetadata

• Identity -- howwerecognizeit• Role – whattypeofResourceisit• Publication -- whoisresponsible• Content -- whatitisabout• Access -- howtogetatit• Applicability -- howitappliestodifferentdomains– Canhavemultipleentries,eachcontainingmetadataspecifictoadifferentdomain

– IncludeasectionforMaterialsSciencemetadata

MetadataExchange:Formats

• Format:Howtoencodemetadata• Commonencodingmechanismscurrentlyinuse:

– XML(asdefinedbyXMLSchema)• recommendedforWGdeliverable

– JSON(asdefinedbyJSONSchema)– JSON-LD

• WorkatNIST:interoperabilitybetweentheseformats– Bestpracticesfordefineformatschemas– Providestechnicalmechanismforsupportingextensibility– Enablewell-definedmechanismstoconvertbetween– https://github.com/usnistgov/mgi-resmd

• Collaborationonschemawelcome– GeneralResourcemetadata,formatting(viaSchema)– MaterialsScience-specificmetadata

TechnicalCollaboration

• “Entry-level”involvement– Describeyourresourcesatoneofthecommunityregistries

• Contributetometadataschemadevelopment• Operatearegistryforyourorganization– CanrunaninstanceoftheNISTMRRapplication– Goodifyouhavealargernumberofrecordstoshare– Canconnecttoyourlocalmetadatainfrastructure

• Createyourownregistryapplication– Supportexchangeformat– SupportOAI-PMH;helpsetprofile– Prototypealternateexchangemechanisms

17

“DoIhavetogiveyoumydata?”

• NO.

• ThedatacanbehostedsomewhereandanentryaddedtotheNMRR(oranotherinstance)topointtowherethedataisandhowtoaccessit.

• Companies,universities,otheragencies,professionalsocieties,etc.,areallwelcometoparticipate,maintainingcontroloverhowtheirdataisstoredandaccessed.

• Greatvaluetosmallerprojectsandtargetedcollections

• WearereadytostarttestingmetadataexchangeviaOAI-PMH

IntentforNISTregistryinstances

• Workwithotherstoimprovedatasharinganddiscoverythroughafederatedsystem

• Possible“registryofregistries”tofacilitateaccessacrossmultipleregistriesandinstitutions

• EventuallyprimarilyhaverecordsforNIST-specificresources(projects,data,software,etc.)

• HostfocusedregistryinstancesforparticularapplicationsinwhichNISTworksorhasaninterest

Workinggroupoverview

• CasestatementsubmittedJan.2016

• Proposedtimelineof12-18monthsforapilotmaterialsresourceregistrysystem

• ApprovedJuly2016– thusdatesarenowshiftedbacksixmonthsfromtheoriginalproposal

Fulltimeline• Month1(Jul’16)

– recruitdomainspecialiststoparticipateinWG• Month2(Aug/Sep’16)

– initiatediscussionsaboutconductingasurveyofexistingmaterialssciencedataproviders– develop20typicaldatadiscoveryqueriestoinformmetadatadiscussions

• Month3(Sep/Oct’16)– holdmeetingtodraft1st versionofmetadataextensionstoDublinCore

• Months4-8(Oct‘16-Feb’17)– disseminatedrafttothematerialssciencecommunity,bothwithinandexternaltoRDA,and

solicitfeedback• Month8(Feb’17)

– holdsecondtwo-daymeetingtorefinemetadataextensionsandestablishimplementationpilotprogram

– E.g.,NMRR,MDF,othersTBDwithinWG• Months9-12(Mar– Jun’17)

– implementpilotfederatedregistryandrecruittesters/evaluators– evaluategranularityissues– writebestpracticesguidelinesdocument

• Months13-15(Jul– Sep’17)– finetunemetadatadefinitionsanddocumentmetadatadevelopmentprocess:whatworked

well,whatdidn’t– expandcontentofpilotregistry

• Months16-18(Oct– Dec ’17)– Prepare finaldocumentfordelivery toRDA

Deliverables

• TwomaindeliverablesforWG:1. Reportcontainingmaterialsmetadataextensions

toDublinCore2. Pilotwithconnectedregistriestodemonstrate

harvesting

• Plussmalleritemsalongtheway(meetings,drafts,etc.)

Wherearewe?

• WGhasbeencreatedwithaninitialrosterofmembers

• Atthismeeting,weareidentifyingknowneffortsanddiscussingmaterialssciencequeries

• Needtodeterminemechanismanddateofnextmeeting.Telecon?Partofanexistingmeeting(e.g.,CHiMaD)?

• Needtoplanmeetingforapprox.March2017

Identificationofexistingefforts

• Registriesandprojectswithdatasharingenabled– E.g.,nanoHUB,MaterialsDataFacility,NoMaD,NIMS,Citrine,+?

• Ontologies,vocabularies,etc.– CollectitemsonWGwikipageforthiseffort?– XML-basedschemarepositoryunderdevelopment

Previouswordplay work

• Someschemas,vocabularies,andontologies– MatML,ThermoML,Plinius ontology,Ashino ontology,MatOnto,

PREMLP,ONTORULE(steels),SLACKS,MatOWL,matvocab– Nicereviewarticle:

• X.Zhang,C.Zhao,andX.Wang,ComputersinIndustry,73(2015)8-22.

• Covervariousareasbutnoteverything

• Somearebeingdeveloped(atalllevels),othersaredormant

• Othersareproprietaryorhaven’tbeenpubliclyreleased

Exampleeffort:NISTpilot

NISTMaterialsResourceRegistry

• Generalmaterialsscienceresources– ~70resourcesatthemoment;

workingtomigrateothersfromtheMGIcodecatalog

• Intendedtointeractwithotherregistriesthataremorefocusedand/orhousedatotherinstitutions

• OAI-PMHprotocolenabled,builtontheMaterialsDataCuration Systemplatform– CodeonGitHub– Butdon’trequireothers

tousethesamesoftware!

BrowseRegisteredResources

Linkstoregisteredresources andmoreinformation

Differenttypesofresources,including:• Organizations• Collections• Services• Software

Changewhichfieldsaredisplayed

SearchforresourcesAllmetadatatextissearchable

MovingtowardresourcesconnectedbymetadataharvestingprotocolssuchasOAI-PMH

Forexample:- Materialsdatafacility- Instanceshostedby

universitiesorprofessionalsocieties

- OtherimplementationsthatuseOAI-PMHbutdifferentcode

GetMoreInformationDetailedinformationaboutresources,including

• whocreatedthem• whomaintainsthem• whattheycontain• howtoaccessthem

Pluslinkstotheresourcesthemselves

Experimental&computational

AddaResource

BuiltontheMaterialsDataCuration Systemsoftware,butwithaspecializedschemaandinterface

SeedNMRRmetadatafieldsVersion1.ThesewillchangebasedonWGefforts!

Workinggroupactivities

WGitemsfordiscussion

• CommonlocationforourworkonRDAWGwebsite

• Identificationofexistingprojectsandresources.Whatothereffortsarerepresentedhere?

• Identificationofvocabs/ontologies/etc.• Identificationoftechnicalissues• Planningforfollow-upmeetingsandactivities• Identificationofvolunteersandinterestedpeople

Whatdoyouwanttoshareorbeabletofind?Whatdatasharingeffortsareunderway?

Samplequeries

• Al6065mechanicalproperties• EnvironmentaldegradationdataforPEinhumidity• Finiteelementmodelsofturbineblades• OpticalmicrographsofgammaphasesinNi3Al• CompoundformationenergiesforB2-NiAl• Sinteringtemperaturesforzirconiapowders• DielectricpropertiesforGaAs• Calphad modelsofInGaAs andrelatedmaterials• Dataforxalloyprocessedwithymethodandanalyzedwithzequipment

• …

AdditionalQueries?

RDAwebsites

• Interestgroup– https://rd-alliance.org/groups/rdacodata-materials-data-infrastructure-interoperability-ig.html

• Workinggroup– https://rd-alliance.org/groups/working-group-international-materials-resource-registries.html

• Casestatement– https://rd-alliance.org/group/international-materials-resource-registries-wg/case-statement/case-statement-rda-working-group