Identification: synthetic data rendering - drug substance characterisation, elucidation of structure

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Identification: synthetic data rendering - drug substance characterisation, elucidation of structure

The HTML rendering below shows a synthetic Quality data example for Common Technical Document (CTD) Module 3: Quality, section 3.2.S.3 Characterisation, subsection 3.2.S.3.1 Elucidation of Structure and Other Characteristics.

This is the same data as in the example files here in xml and in json, presented for easier viewing. Hovering on words below will show the corresponding sections of the underlying data.

Bundle [documentation R4 R5 R6]

id: bundle-drug-substance-characterization-pq-ex1

Profile: http://hl7.org/fhir/uv/pharm-quality/StructureDefinition/Bundle-drug-substance-characterization-pq

Type: collection

Substance Characterization - Substance, on Stelbatolol

Diagnostic Report - Characterization Report [Characterization Report] (http://terminology.hl7.org/CodeSystem/pharmaceutical-report-type) [documentation R4 R5 R6]

id: processValidationReport

fullUrl: urn:uuid:b664977d-799d-a1ce-928a-5def2a9955bd

Date: 2020-12

Status: final

Code: Characterization Report [Characterization Report] (http://terminology.hl7.org/CodeSystem/pharmaceutical-report-type)

Triggered By: Elucidation of Structure (PlanDefinition) id: characterizationProtocol

Conclusion: The samples have been assessed and the conclusion is...

Table 1: Elemental Analyis

Element	Theoretical (%)	Results (%)
C	83.75	83.75
H	2.75	2.75
N	5.55	5.55
F	7.75	7.75

Table 2: List of Theoretical and Observed HCD MS/MS Ions

Element	Theoretical m/z	Observed m/z	Mass Accuracy ppm Difference
C	1.125	1.125	+/- 0.001
H	2.125	2.125	+/- 0.006
N	3.125	3.125	+/- 0.003
F	4.125	4.125	+/- 0.002

Figure 7: Structure of Stelbatolol With Number Assignments

Figure 8: UV/Visible Absorption Spectrum of Stelbataol (Lot SUB1Amgen)

Figure 10: Molecular Structure of Stalbatalol (Lot SUB1Amgen) Determined by Single Crystal X-ray Diffraction Analysis

Table 3: Interpretation of the 1D 1H NMR and 13C NMR Spectra of Stelbatolol in DMSO-d6

Position^a	¹H (δ/ppm, J/Hz)^b,c	¹³C (δ/ppm)^b,c
3	2.903 (dd, J=13.5, 9.6 Hz, 1H), 3.174 (dd, J=13.5, 4.4 Hz, 1H)	40.35
4	4.558 (ddd, J=9.6, 8.0, 4.4 Hz, 1H)	52.10
5	8.319 (d, J=8.0 Hz, 1H)
6		169.72
8	3.241 (m, 2H)	39.14
9	3.872 (bs, 1H)	52.38
10	7.8 to 8.6 (broad signal, 2H)

^a position referring to structure in Figure 7
^b s=singlet; bs=broad singlet; d=doublet; bd=broad doublet, dd=doublet of doublets; ddd=doublet of doublet of doublets; t=triplet; m=multiplet
^c δʜ referenced to CD₂HSOCD₃ at 2.50 ppm and δᴄ referenced to DMSO-d₆ at 39.50 ppm.

Figure 7: X-ray Powder Diffractogram of Stalbatolol (Lot SUB1Amgen)

Result

Found a parent (DiagnosticReport/result, id: processValidationReport fullUrl: urn:uuid:b664977d-799d-a1ce-928a-5def2a9955bd)
which is linked to this by resource.id

Observation - Elemental Analysis Carbon (%) [ElementalAnalysisCarbon] (http://hl7.org/fhir/uv/pharm-quality/CodeSystem/cs-local-codes-drug-pq-example) - Text: Elemental Analysis Carbon (%) [documentation R4 R5 R6]

id: elementalAnalysisCarbon

fullUrl: urn:uuid:9c56948c-2a39-6609-1c01-4d197ea57a33

Date: 2023-01-01T12:00:00Z

Status: final

Code: Elemental Analysis Carbon (%) [ElementalAnalysisCarbon] (http://hl7.org/fhir/uv/pharm-quality/CodeSystem/cs-local-codes-drug-pq-example) - Text: Elemental Analysis Carbon (%)

Value: 83.75%

Subject: SUB1Amgen (Substance) id: substance-dxpq-ex1-unlinked

Instantiates: Elemental Analysis Carbon (%) - Plan: Elucidation of Structure (PlanDefinition) id: characterizationProtocol (ObservationDefinition) id: ElementalAnalysisCarbon

Performer

Found a parent (Observation/performer, id: elementalAnalysisCarbon fullUrl: urn:uuid:9c56948c-2a39-6609-1c01-4d197ea57a33)
which is linked to this by resource.id

Found a parent (Observation/performer, id: elementalAnalysisHydrogen fullUrl: urn:uuid:9c56948c-2a39-6609-1c01-4d197ea57a34)
which is linked to this by resource.id

Found a parent (Observation/performer, id: elementalAnalysisNitrogen fullUrl: urn:uuid:9c56948c-2a39-6609-1c01-4d197ea57a35)
which is linked to this by resource.id

Found a parent (Observation/performer, id: elementalAnalysisFlourine fullUrl: urn:uuid:9c56948c-3a39-6609-1c01-4d197ea57a35)
which is linked to this by resource.id

Found a parent (Observation/performer, id: ionAnalysisCarbon fullUrl: urn:uuid:9c56948c-3a39-6609-1c01-4d197ea57a33)
which is linked to this by resource.id

Found a parent (Observation/performer, id: ionAnalysisHydrogen fullUrl: urn:uuid:9c56948c-4a39-6609-1c01-4d197ea57a34)
which is linked to this by resource.id

Found a parent (Observation/performer, id: ionAnalysisNitrogen fullUrl: urn:uuid:9c56948c-5a39-6609-1c01-4d197ea57a35)
which is linked to this by resource.id

Found a parent (Observation/performer, id: ionAnalysisFlourine fullUrl: urn:uuid:9c56948c-6a39-6609-1c01-4d197ea57a35)
which is linked to this by resource.id

Found a parent (Observation/performer, id: nmr3 fullUrl: urn:uuid:fd27b5d6-9fe2-91c2-2d06-47cb5b295e72)
which is linked to this by resource.id

Found a parent (Observation/performer, id: nmr4 fullUrl: urn:uuid:fd27b5d6-9fe2-91c2-2d06-47cb5b295e73)
which is linked to this by resource.id

Found a parent (Observation/performer, id: nmr5 fullUrl: urn:uuid:fd27b5d6-9fe2-91c2-2d06-47cb5b295e74)
which is linked to this by resource.id

Found a parent (Observation/performer, id: nmr6 fullUrl: urn:uuid:fd27b5d6-9fe2-91c2-2d16-47cb5b295e74)
which is linked to this by resource.id

Found a parent (Observation/performer, id: nmr8 fullUrl: urn:uuid:fd27b5d6-9fe2-91c2-2d26-47cb5b295e74)
which is linked to this by resource.id

Found a parent (Observation/performer, id: nmr9 fullUrl: urn:uuid:fd27b5d6-9fe2-91c2-2d36-47cb5b295e74)
which is linked to this by resource.id

Found a parent (Observation/performer, id: nmr10 fullUrl: urn:uuid:fd27b5d6-9fe2-91c2-2d46-47cb5b295e74)
which is linked to this by resource.id

Found a parent (Observation/performer, id: structure fullUrl: urn:uuid:9c56948c-2b39-6609-1c01-4d197ea57a33)
which is linked to this by resource.id

Found a parent (Observation/performer, id: fig11xray fullUrl: urn:uuid:9c56948c-2b39-6609-1c01-4d197ea57a34)
which is linked to this by resource.id

Found a parent (Observation/performer, id: fig10molecularstructure fullUrl: urn:uuid:9c56948c-2b39-6619-1c01-4d197ea57a34)
which is linked to this by resource.id

Found a parent (Observation/performer, id: fig8absorption fullUrl: urn:uuid:9c56948c-2b39-6609-1c01-4d197ea57a35)
which is linked to this by resource.id

Organization [documentation R4 R5 R6]

id: 378fbe5f-5926-3a5c-4c64-5428df877b08

fullUrl: urn:uuid:378fbe5f-5926-3a5c-4c64-5428df877b08

- Testing Lab

Identifier: 3007270600 (urn:oid:2.16.840.1.113883.4.82)

Active: true

Name: Testing Lab

Type: Analytical Testing - Release [analytical-testing-release] (http://terminology.hl7.org/CodeSystem/pharmaceutical-organization-type)

Found a parent (DiagnosticReport/result, id: processValidationReport fullUrl: urn:uuid:b664977d-799d-a1ce-928a-5def2a9955bd)
which is linked to this by resource.id

Observation - Elemental Analysis Hydrogen (%) [ElementalAnalysisHydrogen] (http://hl7.org/fhir/uv/pharm-quality/CodeSystem/cs-local-codes-drug-pq-example) - Text: Elemental Analysis Hydrogen (%) [documentation R4 R5 R6]

id: elementalAnalysisHydrogen

fullUrl: urn:uuid:9c56948c-2a39-6609-1c01-4d197ea57a34

Date: 2023-01-01T12:00:00Z

Status: final

Code: Elemental Analysis Hydrogen (%) [ElementalAnalysisHydrogen] (http://hl7.org/fhir/uv/pharm-quality/CodeSystem/cs-local-codes-drug-pq-example) - Text: Elemental Analysis Hydrogen (%)

Value: 2.75%

Subject: SUB1Amgen (Substance) id: substance-dxpq-ex1-unlinked

Instantiates: Elemental Analysis Hydrogen (%) - Plan: Elucidation of Structure (PlanDefinition) id: characterizationProtocol (ObservationDefinition) id: ElementalAnalysisHydrogen