FTIR ANALYSIS REPORT

Spectrum Analysis Result

No.: 20260511212853071468812 Date: 2026-05-11 13:32:45 Reported by: FTIR.fun Contact: [email protected]

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Executive conclusion

Copolymerized PP

Entity identified
Moderate confidence
#713 Initial rank 1 Current rank 1 Library lead match 89.0%
Key findings
  1. Tri-axis gate did not pass: agreement 0.000, dual-axis confidence 0.400, dynamic threshold 0.780
  2. Library retrieval keeps Copolymerized PP (#713) as the nearest match
  3. Blocked external aggregate proposal: silicone elastomer / siloxane-rich material
Primary risk

Blocked external class proposal: silicone elastomer / siloxane-rich material

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 ★ 2917 1.00 KG 2917 cm-1: possible source: silicon; silicon oxygen. [1][2] -
2 ★ 1375 0.59 KG 1375 cm-1: possible source: silicon; silicon oxygen. [1][2] -
3 · 2950 0.55 - 2950 cm-1: possible source: Refer to AI conclusion. - -
4 ★ 1458 0.42 KG 1458 cm-1: possible source: silicon; silicon oxygen. [1][2] -
5 · 2847 0.39 - 2847 cm-1: possible source: Refer to AI conclusion. - -
6 · 2868 0.33 - 2868 cm-1: possible source: Refer to AI conclusion. - -
7 ★ 1000 0.18 LLM / KG 1000 cm-1: possible source: siloxane / silicone-like material with possible silica-like contribution; silica-rich inorganic / silicate-like material with organic contamination or surface treatment; KG hint: silicon; silicon oxygen. [1][2] High confidence
8 ★ 1033 0.17 LLM / KG 1033 cm-1: possible source: siloxane / silicone-like material with possible silica-like contribution; silica-rich inorganic / silicate-like material with organic contamination or surface treatment; KG hint: silicon; silicon oxygen. [1][2] High confidence
9 ★ 467 0.13 LLM / KG 467 cm-1: possible source: siloxane / silicone-like material with possible silica-like contribution; silica-rich inorganic / silicate-like material with organic contamination or surface treatment; KG hint: silicon; silicon oxygen. [1][2] High confidence
10 · 1359 0.13 - 1359 cm-1: possible source: Refer to AI conclusion. - -
11 ★ 973 0.13 KG 973 cm-1: possible source: silicon; silicon oxygen. [1][2] -
12 ★ 1101 0.13 LLM / KG 1101 cm-1: possible source: siloxane / silicone-like material with possible silica-like contribution; silica-rich inorganic / silicate-like material with organic contamination or surface treatment; KG hint: silicon; silicon oxygen. [1][2] High confidence
13 ★ 719 0.11 KG 719 cm-1: possible source: silicon; silicon oxygen. [1][2] -
14 ★ 1166 0.10 KG 1166 cm-1: possible source: silicon; silicon oxygen. [1][2] -
15 ★ 841 0.09 LLM / KG 841 cm-1: possible source: siloxane / silicone-like material with possible silica-like contribution; KG hint: silicon; silicon oxygen. [1][2] High confidence
16 ★ 537 0.09 KG 537 cm-1: possible source: silicon; silicon oxygen. [1][2] -
17 ★ 424 0.07 KG 424 cm-1: possible source: silicon; silicon oxygen. [1][2] -
18 ★ 3695 0.06 LLM / KG 3695 cm-1: possible source: silica-rich inorganic / silicate-like material with organic contamination or surface treatment; KG hint: silicon; silicon oxygen. [1][2] High confidence
19 ★ 809 0.06 LLM / KG 809 cm-1: possible source: siloxane / silicone-like material with possible silica-like contribution; silica-rich inorganic / silicate-like material with organic contamination or surface treatment; KG hint: silicon; silicon oxygen. [1][2] High confidence
20 ★ 900 0.06 KG 900 cm-1: possible source: silicon; silicon oxygen. [1][2] -
21 ★ 1633 0.05 LLM / KG 1633 cm-1: possible source: silica-rich inorganic / silicate-like material with organic contamination or surface treatment; KG hint: silicon; silicon oxygen. [2][1] High confidence
22 ★ 2722 0.04 KG 2722 cm-1: possible source: alkyl c h; group iiia element. [2][1] -
23 ★ 3155 0.04 KG 3155 cm-1: possible source: alkyl c h; water. [2][1] -
24 · 876 0.03 - 876 cm-1: possible source: Refer to AI conclusion. [1] -
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.

Library lead candidate LIB
Copolymerized PP #713 | match 89.0%
Material direction AGG
Copolymerized PP No external material-direction override was promoted because the tri-axis gate did not pass.
Reasoning

Reasoning chain

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

  1. Library retrieval remains the displayed lead because the external aggregate class proposal was withheld because the configured tri-axis gate did not pass.
  2. The nearest library entity is stable, but class-level corroboration is less complete.
  3. No external material-direction override was promoted because the tri-axis gate did not pass.
  4. Recommended candidate: Copolymerized PP (#713) with a current matching score of 0.890.
  5. Library retrieval remains the displayed lead: Copolymerized PP (#713). External class-level evidence was not promoted because the tri-axis gate did not pass.
  6. Library retrieval keeps Copolymerized PP (#713) as the nearest match.
  7. KG derives the material direction main group element containing from group-level evidence. top graph recall is spectrum #11865. 2 literature source(s) reinforce this path; groups adsorbed_carbon_monoxide, alkyl_c_h, carbon_dioxide, carboxyl; peaks 876, 1633.. semantic bridge links the current direction to known directions such as "N-(4-Hydroxyphenyl)acetamide", "N-(4-Hydroxyphenyl)acetamide". secondary component clues remain visible through oxygen containing, silicon oxygen.
  8. The strongest class-level direction is a silicon-oxygen material, especially siloxane/silicone-like, supported by a Si-O-Si-type band set around 1101-1000 cm-1 plus bands near 809-841 and 467 cm-1. The local literature evidence directly supports siloxane assignment for bands near 1098 and 803 cm-1, which aligns closely with the observed 1101 and 809 cm-1 peaks. Aliphatic C-H bands at 2950, 2917, 2868, and 2847 cm-1 are also consistent with an organosilicon/silicone-type matrix, though the background flag means some hydrocarbon contribution may be contamination rather than intrinsic material.
  9. Peak notes: 2917: KG: silicon; silicon oxygen; 1375: KG: silicon; silicon oxygen; 2950: Refer to AI conclusion; 1458: KG: silicon; silicon oxygen.
Risk

Uncertainty and blockers

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

  • Blocked external class proposal: silicone elastomer / siloxane-rich material
  • dual-axis confidence 0.400 is below dynamic threshold 0.780
  • LLM/KG agreement 0.000 is below 0.600
  • The external aggregate class proposal was withheld because the configured tri-axis gate did not pass
  • Library lead over the runner-up remains narrow (gap 0.001)
  • Aliphatic background or mineral oil contamination may contribute near 2850-2950 cm-1
  • External aggregate proposal was not promoted: silicone elastomer / siloxane-rich material
  • KG limit: graph fact coverage is missing for observed peaks: 876, 1359, 2847, 2868, 2950
  • KG limit: KG co-occurrence evidence was skipped for this high-peak-count sample: compressed graph peak count 19 exceeds FTIRFUN_KG_GRAPH_CONTEXT_COOCCURRENCE_MAX_PEAKS=10; window/pair co-occurrence SQL was skipped and only direct peak-group facts were used
  • graph fact coverage is missing for observed peaks: 876, 1359, 2847, 2868, 2950
  • KG co-occurrence evidence was skipped for this high-peak-count sample: compressed graph peak count 19 exceeds FTIRFUN_KG_GRAPH_CONTEXT_COOCCURRENCE_MAX_PEAKS=10; window/pair co-occurrence SQL was skipped and only direct peak-group facts were used
  • Add or derive project facts around currently uncovered peaks.
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 Aliphatic background or mineral oil contamination may contribute near 2850-2950 cm-1.
  • Prioritize KG and literature enrichment for uncovered peaks 876, 1359, 2847, 2868, 2950 because those missing anchors are currently blocking graph-side confirmation.
  • Use discriminative bands around 1101, 1033, 1000, 809, 841, 467 to decide between the LLM-supported siloxane / silicone-like material with possible silica-like contribution direction and the KG-supported main group element containing direction.
  • Compare the library lead against the nearest runner-up explicitly because the current lead gap is only 0.001.
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.
Literature

References

Knowledge-graph literature citations used to support the spectral assignment.

2 literature source(s) reinforce this path; groups adsorbed_carbon_monoxide, alkyl_c_h, carbon_dioxide, carboxyl; peaks 876, 1633.

  1. [1] 10.1039/d2ra01798a
    Supports: 876 cm⁻¹
  2. [2] 10.1021/jp0733421
    Supports: 1633 cm⁻¹
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