FTIR ANALYSIS REPORT

Spectrum Analysis Result

No.: 20260511135705612459655 Date: 2026-05-11 06:01:44 Reported by: FTIR.fun Contact: [email protected]

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Executive conclusion

aromatic polyester material

Class / direction
Moderate confidence
#156522 Initial rank 1 Current rank 1 Library lead match 79.1%
Key findings
  1. Library found a tightly grouped retrieval cluster of polyester entries led by `Polyester resin` at 0.766 similarity, with multiple `Poly(1,4-butylene terephthalate)` spectra immediately behind at 0.764, 0.762, and 0.755 — implication: the spectrum is more consistent with a terephthalate-type polyester family than with an unrelated material class.
  2. Spectral feature at 1711 cm-1 is present together with bands at 1168 and 1097 cm-1 — assignment: ester carbonyl plus C-O/C-O-C stretching, which is consistent with polyester-type bonding and disfavors a purely siliceous assignment.
  3. KG found literature-backed support for oxygenated/ester-compatible chemistry across peaks 1097, 1168, 1448, 1711, and 2957 cm-1 — implication: the spectrum contains an oxygen-rich organic component, but the KG direction remains too broad to specify the polymer family [2][1][3].
Primary risk

Independent LLM flags conflicting groups: pure silica like inorganic network

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.

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 ★ 1711 1.00 LLM / KG 1711 cm-1: possible source: carbonyl-containing organic polymer or surface treatment on a silicon-containing matrix; KG hint: transition metal; carboxyl. [1][3] Moderate confidence
2 ★ 1011 0.32 LLM / KG 1011 cm-1: possible source: siloxane / silicone-like material with an added carbonyl-containing organic component; KG hint: transition metal; carboxyl. [2][1] Moderate confidence
3 ★ 723 0.30 KG 723 cm-1: possible source: transition metal; carboxyl. [1] -
4 ★ 1264 0.28 LLM / KG 1264 cm-1: possible source: siloxane / silicone-like material with an added carbonyl-containing organic component; carbonyl-containing organic polymer or surface treatment on a silicon-containing matrix; KG hint: transition metal; carboxyl. [1] Moderate confidence
5 ★ 1097 0.20 LLM / KG 1097 cm-1: possible source: siloxane / silicone-like material with an added carbonyl-containing organic component; carbonyl-containing organic polymer or surface treatment on a silicon-containing matrix; KG hint: transition metal; carboxyl. [1][2][3] Moderate confidence
6 ★ 452 0.15 KG 452 cm-1: possible source: transition metal; carboxyl. [1] -
7 ★ 869 0.13 KG 869 cm-1: possible source: transition metal; carboxyl. [2][1] -
8 ★ 1448 0.10 LLM / KG 1448 cm-1: possible source: carbonyl-containing organic polymer or surface treatment on a silicon-containing matrix; KG hint: transition metal; carboxyl. [1][3] Moderate confidence
9 ★ 1168 0.09 KG 1168 cm-1: possible source: transition metal; carboxyl. [1][2][3] -
10 ★ 665 0.06 KG 665 cm-1: possible source: transition metal; carboxyl. [2][3][1] -
11 ★ 529 0.05 KG 529 cm-1: possible source: transition metal; carboxyl. [2][1] -
12 ★ 2957 0.04 LLM / KG 2957 cm-1: possible source: siloxane / silicone-like material with an added carbonyl-containing organic component; carbonyl-containing organic polymer or surface treatment on a silicon-containing matrix; KG hint: transition metal; carboxyl. [1][3] Moderate confidence
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
aromatic polyester material #156522 | match 79.1%
Material direction AGG
siloxane / silicone-like material with an added carbonyl-containing organic component Likely material direction: siloxane / silicone-like material with an added carbonyl-containing organic component (68% support).
Supporting peaks
1097 cm-1 1011 cm-1 1264 cm-1 2957 cm-1 452 cm-1 529 cm-1 665 cm-1 723 cm-1
Supporting groups
siloxane methyl carbonyl acetyl aldehyde amide anhydride borate
Reasoning

Reasoning chain

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

  1. Aromatic polyester material was selected because the single most decisive quantified evidence is the library retrieval cluster led by `Polyester resin` at 76.6% similarity, with multiple near-tied terephthalate-type polyester candidates immediately following, whereas the next-best alternative of a silicone-like material rests mainly on the less decisive LLM interpretation (0.72) and is not corroborated by the top-ranked library matches.
  2. The nearest library entity is stable, but class-level corroboration is less complete.
  3. Likely material direction: siloxane / silicone-like material with an added carbonyl-containing organic component (68% support).
  4. Recommended candidate: Polyester resin (#156522) with a current matching score of 0.791.
  5. The most defensible overall conclusion is an aromatic polyester material, expressed at class level with moderate confidence (0.76). Library retrieval provides the strongest quantified support, with `Polyester resin` as the lead match at 76.6% similarity and closely clustered terephthalate-type polyester candidates including `Poly(1,4-butylene terephthalate)` at 76.4%, 76.2%, and 75.5%, while KG contributes low-confidence oxygenated/ester-compatible evidence (0.40) and the LLM offers a partially conflicting silicone-like interpretation at 0.72. Because the axes do not converge on a single named substance and the library lead gap is only 0.2 percentage points, the evidence supports a polyester family assignment rather than a specific entity. The primary limiting factor is cross-axis disagreement, especially the LLM silicone direction versus the library-dominant polyester cluster, together with non-specific KG evidence and possible mixed-component contributions.
  6. Library retrieval keeps Polyester resin (#156522) as the nearest match.
  7. KG derives the material direction oxygen containing from group-level evidence. top graph recall is spectrum #11865. 3 literature source(s) reinforce this path; groups alkaline_earth_metal, alkene, alkyl_c_h, amide; peaks 529, 665, 723, 869, 1011, 1097.. semantic bridge links the current direction to known directions such as "2-[4-(2-methylpropyl)phenyl]propanoic acid", "2-[4-(2-methylpropyl)phenyl]propanoic acid". secondary component clues remain visible through main group element containing, silicon containing.
  8. The strongest class-level direction is a siloxane/silicone-like material because 1097 cm-1 aligns directly with local literature evidence assigning ~1098 cm-1 to siloxane stretching in a silicone network, and the sample also shows supporting fingerprint-region structure around 1011 and 1264 cm-1 plus weak alkyl C-H near 2957 cm-1. However, the very strong 1711 cm-1 band indicates a carbonyl-containing organic contribution, so the spectrum is not well explained as a simple inorganic silica-only material.
  9. Peak notes: 1711: LLM: carbonyl-containing organic polymer or surface treatment on a silicon-containing matrix | KG: transition metal; carboxyl; 1011: LLM: siloxane / silicone-like material with an added carbonyl-containing organic component | KG: transition metal; carboxyl; 723: KG: transition metal; carboxyl; 1264: LLM: siloxane / silicone-like material with an added carbonyl-containing organic component; carbonyl-containing organic polymer or surface treatment on a silicon-containing matrix | KG: transition metal; carboxyl.
Risk

Uncertainty and blockers

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

  • Independent LLM flags conflicting groups: pure silica like inorganic network
  • dual-axis confidence 0.400 is below dynamic threshold 0.780
  • LLM/KG agreement 0.030 is below 0.600
  • Library lead over the runner-up remains narrow (gap 0.000)
  • KG limit: KG co-occurrence evidence was skipped for this high-peak-count sample: compressed graph peak count 12 exceeds FTIRFUN_KG_GRAPH_CONTEXT_COOCCURRENCE_MAX_PEAKS=10; window/pair co-occurrence SQL was skipped and only direct peak-group facts were used
  • KG co-occurrence evidence was skipped for this high-peak-count sample: compressed graph peak count 12 exceeds FTIRFUN_KG_GRAPH_CONTEXT_COOCCURRENCE_MAX_PEAKS=10; window/pair co-occurrence SQL was skipped and only direct peak-group facts were used
Recommendation

Recommended next steps

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

  • Use discriminative bands around 1097, 1011, 1264, 2957, 452, 529 to decide between the LLM-supported siloxane / silicone-like material with an added carbonyl-containing organic component direction and the KG-supported oxygen containing direction.
  • Compare the library lead against the nearest runner-up explicitly because the current lead gap is only 0.000.
  • 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.
Literature

References

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

3 literature source(s) reinforce this path; groups alkaline_earth_metal, alkene, alkyl_c_h, amide; peaks 529, 665, 723, 869, 1011, 1097.

  1. [1] 10.3390/polym
    Supports: 723 cm⁻¹ 1097 cm⁻¹ 1168 cm⁻¹ 1448 cm⁻¹ 1711 cm⁻¹ 2957 cm⁻¹
  2. [2] 10.3390/min12060755
    Supports: 529 cm⁻¹ 665 cm⁻¹ 869 cm⁻¹ 1011 cm⁻¹ 1097 cm⁻¹ 1168 cm⁻¹
  3. [3] 10.3390/coatings10111099
    Supports: 665 cm⁻¹ 1097 cm⁻¹ 1168 cm⁻¹ 1448 cm⁻¹ 1711 cm⁻¹ 2957 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