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TUDALEN CANLYNOL

Oxide

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Rhif Canlyniad: 20260520113050907169204 Perchennog: aadhithya Sylwadau: 0
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FTIR ANALYSIS REPORT

Spectrum Analysis Result

No.: 20260520113050907169204 Date: 2026-05-20 06:09:45 Reported by: FTIR.fun Contact: [email protected]

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Executive conclusion

Oxide

Class / direction
Hyder cyffredinol
#151435 Initial rank 1 Current rank 1 Library lead match 83.5%
Canlyniad
  1. Aggregate family-key resolution (llm_existing_family_choice): Best aggregate family is oxide. The library axis is only moderate (0.725, below lock) and internally split between halide and oxide-like candidates, with several top hits including oxomagnesium and nickel/oxygen species, so its halide direction is not decisive. The KG axis differs by giving a broad low-confidence oxygen-containing assignment from peaks at 472, 1647, 3421, and 3853 plus metal-oxygen / metal-hydroxyl group evidence, but it lacks usable literature backing and is too general to return directly. The LLM axis differs again by focusing narrowly on a strong hydrated-water/background contribution at 1647/3421/3853 from direct literature, which explains moisture-related oxygen signals but not a full bulk family. Oxide is the most defensible shared abstraction because it reconciles the KG metal-oxygen evidence with the library’s oxide-side alternatives while avoiding overcommitting to halide and recognizing that the LLM evidence likely captures hydration/background superimposed on an oxygen-rich inorganic material.
  2. Library view: Library retrieval keeps Sassafras oil (#151435) as the nearest match.
  3. Reference clues: KG derives the direction oxygen containing from group-level evidence. top graph recall is spectrum #17826. Online literature search did not yield a usable peak-backed or direction-matched source. Errors: google_scholar:multiple sample side groups align with the curated family direction oxygen containing semantic bridge links this direction to known direction "acetic acid; aniline". 472 cm-1 stretching vibration FTIR: Online literature cooldown state is not valid JSON: /home/bob/projects/ftirfun/runtime/online_literature_engine_cooldowns.json: Extra data: line 46 column 2 (char 2116) | springer:multiple sample side groups align with the curated family direction oxygen containing semantic bridge links this direction to known direction "acetic acid; aniline". 472 cm-1 stretching vibration FTIR: Online literature cooldown state is not valid JSON: /home/bob/projects/ftirfun/runtime/online_literature_engine_cooldowns.json: Extra data: line 46 column 2 (char 2116) | crossref:multiple sample side groups align with the curated family direction oxygen containing semantic bridge links this direction to known direction "acetic acid; aniline". 472 cm-1 stretching vibration FTIR: Online literature cooldown state is not valid JSON: /home/bob/projects/ftirfun/runtime/online_literature_engine_cooldowns.json: Extra data: line 46 column 2 (char 2116). semantic bridge links the current direction to known directions such as "acetic acid; aniline", "acetic acid; aniline". secondary component clues remain visible through nitrogen containing, main group element containing.
Primary risk

dual-axis confidence 0.400 is below dynamic threshold 0.780

Library comparison

Reference spectrum for the identified material type vs. uploaded sample

This comparison uses a reference spectrum chosen by the analyzer for the identified material type (e.g. siloxane). It may differ from the library similarity Top-1 shown in the verification workbench below, because the Top-1 is ranked purely by spectral similarity without material-type reasoning.

Library top match ready.
Figure 1. Overlay of the chosen library reference and the uploaded sample (teal curve).
Show Top-15 verification workbench (similarity-ranked) These 15 candidates are ranked by spectral similarity only, without material-type reasoning. The top match here may differ from the reference spectrum above.
Library spectrum loads when this workbench opens.
Library spectrum Interactive sample curve Move the pointer to show the vertical guide line.
Top 15 candidates

Reference library candidates

This list is a verification appendix. It helps you compare nearby candidates without repeating the report conclusion.

Rank Match % Compound Name Formula / SMILES Library preview Action
Reference candidates load when this verification workbench opens.
Peak analysis

Detected peaks and interpretation

Rows marked with ★ are the characteristic peaks selected by the LLM analyzer.

Index Characteristic Wavenumber Absorbance Sources One-line interpretation KG citation LLM confidence
1 ★ 472 0.99 RAG / KG 472 cm-1: possible source: inorganic/mineral contribution possible but poorly constrained; KG hint: nitrogen; ring. - Hyder LLM
2 ★ 3421 0.66 RAG / KG 3421 cm-1: possible source: hydrated amide/proteinaceous organic material with amino and oxygen-containing groups; moisture / adsorbed water contribution is significant; KG hint: amide; nitrogen. - Hyder LLM
3 ★ 1647 0.26 RAG / KG 1647 cm-1: possible source: hydrated amide/proteinaceous organic material with amino and oxygen-containing groups; moisture / adsorbed water contribution is significant; KG hint: amide; nitrogen. - Hyder LLM
4 ★ 764 0.13 RAG / KG 764 cm-1: possible source: inorganic/mineral contribution possible but poorly constrained; KG hint: nitrogen; ring. - Hyder LLM
5 ★ 2074 0.04 KG 2074 cm-1: possible source: nitrogen; ring. - -
6 ★ 3853 0.04 RAG / KG 3853 cm-1: possible source: moisture / adsorbed water contribution is significant; KG hint: ring; ring 6m. - Hyder LLM
Show full reasoning, evidence, and recommendations Expand to read the conclusion evidence, reasoning chain, full risk list, recommendations, and mixture notes.
Evidence

Conclusion evidence

Only evidence already present in the current result contract is shown here.

Cyfatebiaeth arweiniol llyfrgell
Oxide #151435 | match 83.5%
Cyfeiriad deunydd
Oxide Likely material direction: moisture / adsorbed water contribution is significant (78% support).
Supporting peaks
1647 cm-1 3421 cm-1 3853 cm-1 472 cm-1 764 cm-1
Supporting groups
water o_h aldehyde amide carboxyl metal_hydroxyl metal_oxygen metalloid_oxygen
Reasoning

Reasoning chain

This section explains how the current conclusion was reached from the available evidence.

  1. Aggregate family-key resolution keeps the final direction at "Oxide" based on the tri-axis family decision rules.
  2. Current policy keeps this result at material-direction level instead of a specific substance.
  3. Library retrieval keeps Sassafras oil (#151435) as the nearest match.
  4. KG derives the direction oxygen containing from group-level evidence. top graph recall is spectrum #17826. Online literature search did not yield a usable peak-backed or direction-matched source. Errors: google_scholar:multiple sample side groups align with the curated family direction oxygen containing semantic bridge links this direction to known direction "acetic acid; aniline". 472 cm-1 stretching vibration FTIR: Online literature cooldown state is not valid JSON: /home/bob/projects/ftirfun/runtime/online_literature_engine_cooldowns.json: Extra data: line 46 column 2 (char 2116) | springer:multiple sample side groups align with the curated family direction oxygen containing semantic bridge links this direction to known direction "acetic acid; aniline". 472 cm-1 stretching vibration FTIR: Online literature cooldown state is not valid JSON: /home/bob/projects/ftirfun/runtime/online_literature_engine_cooldowns.json: Extra data: line 46 column 2 (char 2116) | crossref:multiple sample side groups align with the curated family direction oxygen containing semantic bridge links this direction to known direction "acetic acid; aniline". 472 cm-1 stretching vibration FTIR: Online literature cooldown state is not valid JSON: /home/bob/projects/ftirfun/runtime/online_literature_engine_cooldowns.json: Extra data: line 46 column 2 (char 2116). semantic bridge links the current direction to known directions such as "acetic acid; aniline", "acetic acid; aniline". secondary component clues remain visible through nitrogen containing, main group element containing.
  5. Local literature explicitly places water-vapor absorption at 1647 cm-1 in the amide I region (S2). The sample also carries a stated broad O-H/moisture background above 3400 cm-1, and 3421 cm-1 is consistent with such hydration. The weak 3853 cm-1 high-band signal is also flagged as possible background in the sample metadata, so moisture/background contribution is strongly supported.
  6. Peak notes: 472: LLM: inorganic/mineral contribution possible but poorly constrained | KG: nitrogen; ring; 3421: LLM: hydrated amide/proteinaceous organic material with amino and oxygen-containing groups; moisture / adsorbed water contribution is significant | KG: amide; nitrogen; 1647: LLM: hydrated amide/proteinaceous organic material with amino and oxygen-containing groups; moisture / adsorbed water contribution is significant | KG: amide; nitrogen; 764: LLM: inorganic/mineral contribution possible but poorly constrained | KG: nitrogen; ring.
Risk

Uncertainty and blockers

These items limit how far the current conclusion can be trusted or refined.

  • dual-axis confidence 0.400 is below dynamic threshold 0.780
  • LLM/KG agreement 0.000 is below 0.600
  • Broad O-H / moisture background is visible above 3400 cm-1
  • KG limit: online literature enrichment failed: google_scholar:multiple sample side groups align with the curated family direction oxygen containing semantic bridge links this direction to known direction "acetic acid; aniline". 472 cm-1 stretching vibration FTIR: Online literature cooldown state is not valid JSON: /home/bob/projects/ftirfun/runtime/online_literature_engine_cooldowns.json: Extra data: line 46 column 2 (char 2116)
  • online literature enrichment failed: google_scholar:multiple sample side groups align with the curated family direction oxygen containing semantic bridge links this direction to known direction "acetic acid; aniline". 472 cm-1 stretching vibration FTIR: Online literature cooldown state is not valid JSON: /home/bob/projects/ftirfun/runtime/online_literature_engine_cooldowns.json: Extra data: line 46 column 2 (char 2116)
Recommendation

Recommended next steps

These are the next verification actions suggested by the current reasoning output.

  • Reacquire or reprocess the spectrum before making a stronger identification claim because Broad O-H / moisture background is visible above 3400 cm-1.
  • Use discriminative bands around 1647, 3421, 3853, 472, 764 to decide between the LLM-supported moisture / adsorbed water contribution is significant direction and the KG-supported oxygen containing direction.
  • If mixture remains plausible after the peak-level checks, reopen component peeling only after better library coverage or cleaner acquisition is available.
Mixture

Component and mixture notes

When present, mixture or component-peeling diagnostics are summarized here.

  • Two-component formulation analysis is paused because the current library does not have enough coverage for reliable formulation-level inference.
  • The old two-component code path is kept in the repository, but the runtime no longer uses it to avoid pushing the search toward unsupported composition claims.
  • Component peeling is paused in runtime because conservative low-match replay did not produce verified wins after excluding self-peeling.
  • The exploration was still useful: relaxing the gates restored peelability, but most new extractions were self-peeling or chemically implausible, which clarified the current boundary of the library and gating design.
  • The peeling implementation remains in the repository for later reactivation after stronger low-match evidence appears.
Appendix

Sample information and raw spectrum

The raw uploaded spectrum is retained here for audit and manual review.

Baseline correction method: Asymmetric Least Squares Smoothing

The wavelength range for analysis(cm-1): [(400, 4000)]

Raw spectrum without baseline correction or other processing:

Raw spectrum image
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