# WIA-catalyst-material PHASE 1 — DATA-FORMAT Specification **Standard:** WIA-catalyst-material **Phase:** 1 — DATA-FORMAT **Version:** 1.0 **Status:** Stable This document defines the canonical data-format layer for WIA-catalyst-material. The standard covers the persistent record shapes that a catalyst-research laboratory, a reference-material producer, an industrial-catalyst manufacturer, a process-licensor's qualification team, or a regulatory-conformity body maintains when registering a catalyst, recording its physico-chemical characterisation, declaring its kinetic and selectivity performance, attesting its status as a certified reference material, tracking its deactivation across an industrial campaign, and participating in inter-laboratory comparison rounds. Records are consumed by the catalyst supplier's qualification team, by the licensee operating the catalyst in a production unit, by the certification body issuing the ISO 17034 reference-material attestation, by the testing laboratory accredited under ISO/IEC 17025, by the customs authority enforcing the REACH and CLP labelling discipline, and — where the catalyst handles a precious metal or a regulated substance — by the supervisory authority that audits the chain-of-custody record. References (CITATION-POLICY ALLOW only): - IUPAC Recommendations 2007 — "Manual of Methods and Procedures for Catalyst Characterization" (Pure and Applied Chemistry, normative for the characterisation vocabulary used in this PHASE) - IUPAC Compendium of Chemical Terminology (the "Gold Book") — the normative source for the catalysis-specific terms (catalyst, catalysis, turnover frequency, active site, selectivity, inhibitor, promoter, support) cited in §3 and §5 - IUPAC Quantities, Units, and Symbols in Physical Chemistry (the "Green Book") — the normative source for SI units, kinetic-parameter symbols, and thermodynamic-quantity symbols used in §5 and §6 - IUPAC Recommendations on Catalysis Nomenclature (Pure Appl. Chem. 73, 2001, 1227–1241) — the normative source for the catalyst-classification taxonomy used in §2 (homogeneous, heterogeneous, enzymatic, biomimetic, photocatalytic, electrocatalytic) - ISO 17034:2016 (general requirements for the competence of reference-material producers) - ISO/IEC 17025:2017 (general requirements for the competence of testing and calibration laboratories) - ISO Guide 30:2015, ISO Guide 31:2015, ISO Guide 33: 2015, ISO Guide 35:2017 (reference-material vocabulary, certificate content, characterisation approaches, and uncertainty estimation) - ISO 5725-1:2023 / 5725-2:2019 / 5725-3:2023 / 5725-4:2020 / 5725-6:1994 (accuracy and precision of measurement methods and results — repeatability, reproducibility, intermediate precision, and practical application of accuracy values) - ISO 9277:2022 (specific surface area determination of solids by gas adsorption — the BET method) - ISO 13322-1:2014 / 13322-2:2021 (particle-size analysis — image-analysis methods, static and dynamic) - ISO 15901-1:2016 / 15901-2:2022 / 15901-3:2007 (mercury porosimetry and gas-adsorption pore-size distribution) - ISO 18757:2003 (fine ceramics — determination of specific surface area by BET) - ASTM D3663-20 (standard test method for surface area of catalysts and catalyst carriers) - ASTM D4222-20 (standard test method for determination of nitrogen adsorption and desorption isotherms of catalysts) - ASTM D4567-19 (single-point determination of surface area of catalysts and catalyst carriers) - ASTM D4641-17 (calculation of pore-size distribution of catalysts and catalyst carriers from nitrogen desorption isotherms) - ASTM D4824-13 (determination of catalyst acidity by ammonia chemisorption) - IETF RFC 8259 (JSON) and RFC 4122 (UUID) - ISO 8601 (date and time representation) - ISO/IEC 27001:2022 (information-security management — used for the chain-of-custody record discipline in §8) - EU REACH Regulation (EC) No 1907/2006 (chemical- substance registration; cited where the catalyst contains a registered substance) and EU CLP Regulation (EC) No 1272/2008 (GHS classification and labelling) --- ## §1 Scope This PHASE defines persistent shapes for the artefacts exchanged when a catalyst is registered, characterised, qualified, and tracked across an industrial-campaign boundary. Implementations covered include: - Single-laboratory catalyst-development teams exchanging characterisation results with a manufacturing scale-up partner. - Multi-site catalyst manufacturers operating a qualification batch register that links the laboratory record to the production-batch record. - Reference-material producers operating under ISO 17034 issuing a certified reference material (CRM) for catalyst characterisation cross-comparison. - Process licensors operating a catalyst-performance qualification register linked to the licensee's production-unit telemetry. - Inter-laboratory comparison organisers running proficiency-testing rounds against an ISO 5725 precision-protocol design. The reference-material certificate, the laboratory test report, and the manufacturer's qualification record receive identical encoding in this PHASE; the additional safeguards required by the ISO 17034 RM producer audit, by the ISO/IEC 17025 laboratory accreditation audit, and by the REACH / CLP substance-registration audit are encoded in PHASE-3 §5. ## §2 Programme Identifier ``` programmeId : string (uuidv7) operatorName : string (legal name of the operator — research laboratory, reference-material producer, manufacturer, process licensor, or proficiency-testing organiser) operatorRole : enum ("research-laboratory" | "reference-material-producer" | "manufacturer-qualification" | "process-licensor" | "proficiency-testing-organiser" | "accredited-testing-laboratory" | "user-defined") accreditationStatus : object (ISO 17034 RM-producer accreditation reference and / or ISO/IEC 17025 testing-laboratory accreditation reference; each carrying the issuing accreditation body, the scope of the accreditation, and the certificate number) governingFrameworks : array of enum ("IUPAC-CATAL- NOMENCLATURE-2001" | "IUPAC-CHARACTERIZATION-2007" | "ISO-17034" | "ISO-17025" | "ISO-5725" | "ISO-9277" | "ISO-13322" | "ASTM-D3663" | "ASTM-D4222" | "ASTM-D4824" | "EU-REACH" | "EU-CLP" | "user-defined") programmeStatus : enum ("design" | "operating" | "limited-rollout" | "wind-down" | "archived") ``` The combination of `accreditationStatus` and `governingFrameworks` records the operator's qualification baseline. Implementations that publish a reference-material certificate declare both the ISO 17034 accreditation reference and the ISO 5725 characterisation-design reference so that PHASE-3 §3 (certificate-issuance discipline) can derive the applicable assigned-value-and-uncertainty mechanism. ## §3 Catalyst Material Record The catalyst material record aligns with the IUPAC 2007 characterisation-manual taxonomy: ``` catalystRecord: catalystId : string (uuidv7; the operator's internal catalyst identifier) identifierBindings : array of object (per- jurisdiction substance identifiers — for example the EU REACH registration number, the CAS Registry Number, the EC inventory number, the IUPAC systematic name — each carrying the issuing authority and the scope of use) catalystClass : enum ("homogeneous" | "heterogeneous" | "enzymatic" | "biomimetic" | "photocatalytic" | "electrocatalytic" | "user- defined") composition : object (active-component composition expressed as mass- fraction or mole-fraction with the IUPAC stoichiometric formula for each component, the support material identification with the IUPAC inorganic-nomenclature string, and the promoter set with per-promoter mass-fraction) preparationMethod : enum ("incipient-wetness- impregnation" | "co-precipitation" | "sol-gel" | "deposition- precipitation" | "hydrothermal" | "flame-spray-pyrolysis" | "atomic-layer-deposition" | "user-defined") pretreatment : object (calcination temperature, calcination atmosphere, reduction temperature, reduction atmosphere — each value qualified by the IUPAC Green- Book quantity-and-unit symbol) hazardLabelling : object (CLP Regulation hazard- class assignments and signal- word — recorded where any component triggers a CLP classification) ``` ## §4 Characterisation Record The characterisation record carries the per-technique measurement set defined by the IUPAC 2007 manual: ``` characterisationRecord: characterisationId : string (uuidv7) catalystRef : string (PHASE-1 §3 record reference) technique : enum ("BET-N2-77K" | "BET-Ar- 87K" | "Hg-porosimetry" | "XRD-powder" | "XRD-Rietveld" | "TEM-bright-field" | "HAADF- STEM" | "SEM-secondary- electron" | "EDS-mapping" | "XPS-survey" | "XPS-high- resolution" | "TPR-H2" | "TPD-NH3" | "TPD-CO2" | "TPO-O2" | "DRIFTS-pyridine" | "DRIFTS-CO" | "FT-IR-CO" | "in-situ-XAS-XANES" | "in- situ-XAS-EXAFS" | "user- defined") instrument : object (manufacturer + model + configuration; the Trigno-style manufacturer-model identification per CITATION-POLICY §2.1 "tools and products of public sale") testStandard : enum ("ISO-9277" | "ISO-15901- 1" | "ISO-15901-2" | "ISO- 15901-3" | "ASTM-D3663" | "ASTM-D4222" | "ASTM-D4567" | "ASTM-D4641" | "ASTM-D4824" | "user-defined") rawData : string (URI of the raw-data file — the Sigstore-anchored attestation of the raw data hash is in PHASE-3 §6) derivedMetrics : object (per-technique derived quantities — BET specific surface area in m^2 / g, BJH pore-size-distribution mean and standard deviation in nm, XRD crystallite size by Scherrer in nm, TEM particle-size mean and standard deviation in nm, NH3-TPD acid-site density in µmol / g, H2-TPR consumption integrated peak in µmol / g) uncertaintyBudget : object (the ISO 5725 repeatability and reproducibility components, expressed at the ISO Guide 35 confidence level declared in §6) ``` ## §5 Performance Record The performance record carries the kinetic-and- selectivity data set defined by the IUPAC Green-Book symbols: ``` performanceRecord: performanceId : string (uuidv7) catalystRef : string (PHASE-1 §3 record reference) reactionDescriptor : object (IUPAC reaction-name + balanced equation + reactant and product CAS Registry Numbers) testRig : enum ("fixed-bed-tubular" | "CSTR-stirred-tank" | "rotating-basket" | "fluidised- bed" | "trickle-bed" | "user- defined") operatingPoint : object (temperature in K, pressure in Pa, mass-hourly space velocity in 1 / h or gas hourly space velocity in 1 / h, contact time in s, feed composition in mole-fraction per IUPAC Green-Book §2) performanceMetrics : object (conversion in mole- fraction, selectivity in mole- fraction per product, yield in mole-fraction, turnover frequency in 1 / s per IUPAC Gold-Book "turnover frequency" definition, apparent activation energy in kJ / mol from Arrhenius regression, time-on- stream stability in h) deactivationCurve : array of object (per-time-on- stream conversion-and- selectivity sample with the sample timestamp in ISO 8601) ``` ## §6 Reference-Material Certificate The reference-material certificate aligns with the ISO 17034 / ISO Guide 31 mandatory-content list: ``` crmCertificate: certificateId : string (uuidv7) catalystRef : string (PHASE-1 §3 record reference) rmType : enum ("certified-reference- material" | "reference- material" | "in-house- reference" | "user-defined") assignedValues : array of object (per-property assigned value with the expanded uncertainty at k=2 per ISO Guide 35 and the coverage factor declaration) characterisationDesign : enum ("ISO-Guide-35-§5- single-laboratory" | "ISO-Guide-35-§6-inter- laboratory" | "ISO-Guide-35- §7-batch-certification" | "user-defined") homogeneityStudy : object (ISO Guide 35 §8 between-bottle and within- bottle component estimates) stabilityStudy : object (ISO Guide 35 §9 short- term and long-term stability components, each with the monitoring interval and the certificate's expiry date) intendedUse : string (the ISO Guide 31 §3 intended-use declaration that binds the certificate to the characterisation technique declared in §4) ``` ## §7 Inter-Laboratory Comparison Record ``` ilcRecord: comparisonId : string (uuidv7) comparisonScheme : enum ("ISO-5725-design" | "ISO-13528-PT" | "user- defined") participantSet : array of object (each participant carrying the accreditation reference and the per-participant blinded result) assignedReference : string (PHASE-1 §6 certificate reference, where the round uses a CRM as reference; otherwise the consensus statistic per ISO 13528 §7) precisionEstimates : object (ISO 5725-2 repeatability and reproducibility standard deviations with the per- laboratory contribution) outlierTreatment : enum ("ISO-5725-2-§7-Cochran- Grubbs" | "ISO-13528-§9- robust-Z" | "user-defined") ``` ## §8 Chain-of-Custody Record ``` custodyRecord: custodyId : string (uuidv7) catalystRef : string (PHASE-1 §3 record reference) custodyEvent : enum ("synthesis" | "calcination" | "reduction- activation" | "loading-into- reactor" | "discharge-from- reactor" | "regeneration" | "disposal" | "user-defined") eventTimestamp : string (ISO 8601 date-time) performingParty : string (the legal entity that executed the event) observerParty : string (the auditor, customs authority, or accreditation- body witness present at the event, where applicable) hashOfArtefacts : string (SHA-256 hex digest of the bundled raw-data and certificate artefacts at the moment of the event; PHASE-3 §6 anchors this digest to a Sigstore Rekor entry) ``` ## §9 Manifest Implementations publish a signed manifest containing `standardSlug` (constant value "catalyst-material"), `version` (Semantic Versioning 2.0.0), `implementation` (legal name + build digest + SBOM URL), `accreditationStatus` (the §2 record), and the `profile` declaration that selects which of the optional records (CRM certificate, ILC record) the implementation supports. The manifest is signed using a key whose public part is published on the operator's `.well-known/wia/catalyst-material/` discovery endpoint declared in PHASE-2.