FTIR ANALYSIS REPORT

Spectrum Analysis Result

No.: 20260510065042414224116 Date: 2026-05-09 22:54:11 Reported by: FTIR.fun Contact: [email protected]

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Executive conclusion

aromatic polyester material

Class / direction

Moderate confidence

#691 Initial rank 1 Current rank 1 Library lead match 88.9%

Key Findings

Library found a dense cluster of aromatic polyester candidates immediately below the lead hit — implication: the retrieval pattern supports a polyester family assignment more strongly than the nominal top-name match alone.
LLM found a dominant 1723 cm-1 band with multiple strong C-O-region absorptions at 1256, 1121, 1102, and 1019 cm-1 — implication: this is characteristic of an ester-rich organic backbone rather than a purely inorganic material.
Spectral feature at 1506 cm-1 is present — assignment: aromatic ring contribution, which is consistent with an aromatic rather than aliphatic polyester direction.
KG found only a broad oxygen-containing direction at 0.40 confidence and literature support tied primarily to the 873 cm-1 peak — implication: KG confirms oxygenated functionality but adds limited specificity for polymer identity [1].
KG and LLM disagree on specificity: KG remains broad while LLM supports an ester-centered organic assignment — impact: confidence is sufficient for class-level resolution but not for a named substance.
Efficient next verification: Prioritize KG and literature enrichment for uncovered peaks 1102 because those missing anchors are currently blocking graph-side confirmation.; Use discriminative bands around 1723, 1256, 1121, 1102, 1019, 2974 to decide between the LLM-supported ester-containing organic material direction and the KG-supported oxygen containing direction.

Spectrum comparison

aromatic polyester material library vs. sample

Loading comparison...

Library reference spectrum overlaid with uploaded sample spectrum — Figure 1. Overlay of aromatic polyester material (library entry, background) and the uploaded sample spectrum (teal curve). Visual alignment degree reflects the reported similarity score.

Evidence

Conclusion evidence

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

Library lead candidate LIB

aromatic polyester material #691 | match 88.9%

Material direction AGG

ester-containing organic material Likely material direction: ester-containing organic material (74% support).

Supporting peaks

1723 cm-1 1256 cm-1 1121 cm-1 1102 cm-1 1019 cm-1 2974 cm-1 873 cm-1 971 cm-1

Supporting groups

ester c_o alkyl_c_h acetyl aldehyde amide anhydride borate

Peak reading

Characteristic peak interpretation

Each peak is rewritten as a single readable sentence. KG rows show literature citation labels, and LLM rows show the current LLM confidence tier.

Wavenumber	One-line interpretation	KG citation	LLM confidence
1723	1723 cm-1: possible source: ester-containing organic material; carbonyl-containing polymeric or oxygenated organic matrix; KG hint: carboxyl; aromatic.	[1]	Moderate confidence
1256	1256 cm-1: possible source: ester-containing organic material; carbonyl-containing polymeric or oxygenated organic matrix; KG hint: carboxyl; aromatic.	[1]	Moderate confidence
1102	1102 cm-1: possible source: ester-containing organic material; carbonyl-containing polymeric or oxygenated organic matrix.	-	Moderate confidence
1121	1121 cm-1: possible source: ester-containing organic material; carbonyl-containing polymeric or oxygenated organic matrix; KG hint: carboxyl; aromatic.	[1]	Moderate confidence
1341	1341 cm-1: possible source: carbonyl-containing polymeric or oxygenated organic matrix; KG hint: carboxyl; aromatic.	[1]	Moderate confidence
1019	1019 cm-1: possible source: ester-containing organic material; carbonyl-containing polymeric or oxygenated organic matrix; KG hint: carboxyl; aromatic.	[1]	Moderate confidence
1410	1410 cm-1: possible source: carbonyl-containing polymeric or oxygenated organic matrix; carbonate-containing component or admixture; KG hint: carboxyl; aromatic.	[1]	Moderate confidence
873	873 cm-1: possible source: carbonate-containing component or admixture; KG hint: carboxyl; aromatic.	[1]	Moderate confidence
1506	1506 cm-1: possible source: carbonyl-containing polymeric or oxygenated organic matrix; KG hint: carboxyl; aromatic.	[1]	Moderate confidence
1457	1457 cm-1: possible source: carbonyl-containing polymeric or oxygenated organic matrix; KG hint: carboxyl; aromatic.	[1]	Moderate confidence
971	971 cm-1: possible source: phosphate-containing component or admixture; KG hint: carboxyl; aromatic.	[1]	Moderate confidence
2974	2974 cm-1: possible source: ester-containing organic material; carbonyl-containing polymeric or oxygenated organic matrix; KG hint: carboxyl; aromatic.	[1]	Moderate confidence

Reasoning

Reasoning chain

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

Aromatic polyester material was selected because the single most decisive quantified evidence is the library’s polyester cluster, led by Poly(ethylene terephthalate) at 87.4% similarity alongside multiple closely scoring PET/PTT/PCT-family matches, whereas the next-best alternative of a specific named entity was not selected because the top-ranked 88.7% library hit is not corroborated by the independent LLM or KG axes as a credible final substance identification.
The nearest library entity is stable, but class-level corroboration is less complete.
Likely material direction: ester-containing organic material (74% support).
Recommended candidate: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-phenylethylsulfanyl)oxane-3,4,5-triol (#691) with a current matching score of 0.889.
The resolved conclusion is an aromatic polyester material, with moderate-to-high overall confidence (0.79). Library retrieval provides the strongest support through a tightly clustered polyester-like ranking, including Poly(ethylene terephthalate) at 87.4%, additional PET entries at 86.8% and 85.4%, PTT at 86.9%/84.3%, and PCT/PCTG entries at 86.6-84.5%, while the LLM independently supports an ester-containing organic material at 0.78 confidence from the 1723 cm-1 carbonyl and multiple C-O bands at 1256, 1121, 1102, and 1019 cm-1. Library and LLM agree on an ester-rich polymeric direction, whereas KG remains low-specificity at 0.40 and does not materially refine the assignment beyond oxygenated/carbonyl-bearing chemistry. The primary limiting factor is that the highest-ranked library hit is a non-polyester specific compound at 88.7%, so the retrieval ranking does not cleanly support a defensible single-entity identification despite strong convergence on the polyester class.
Library retrieval keeps (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-phenylethylsulfanyl)oxane-3,4,5-triol (#691) as the nearest match.
KG derives the material direction oxygen containing from group-level evidence. top graph recall is spectrum #11865. 1 literature source(s) reinforce this path; groups carbon_dioxide, carboxyl, group_iiia_element, hydroxyl; peaks 873.. 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 main group element containing, carbonyl like.
The strongest direct pattern is a dominant carbonyl at 1723 cm-1 together with multiple strong C-O-region bands at 1256, 1121, 1102, and 1019 cm-1 plus weak alkyl C-H at 2974 cm-1, which is most consistent with an ester-rich organic material rather than a purely inorganic phase.
Peak notes: 1723: LLM: ester-containing organic material; carbonyl-containing polymeric or oxygenated organic matrix | KG: carboxyl; aromatic; 1256: LLM: ester-containing organic material; carbonyl-containing polymeric or oxygenated organic matrix | KG: carboxyl; aromatic; 1102: LLM: ester-containing organic material; carbonyl-containing polymeric or oxygenated organic matrix; 1121: LLM: ester-containing organic material; carbonyl-containing polymeric or oxygenated organic matrix | KG: carboxyl; aromatic.

Risk

Uncertainty and blockers

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

Independent LLM flags conflicting groups: phosphate, carbonate
dual-axis confidence 0.400 is below dynamic threshold 0.780
LLM/KG agreement 0.075 is below 0.600
Library lead over the runner-up remains narrow (gap 0.000)
KG limit: graph fact coverage is missing for observed peaks: 1102
KG limit: KG co-occurrence evidence was skipped for this high-peak-count sample: compressed graph peak count 11 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: 1102
KG co-occurrence evidence was skipped for this high-peak-count sample: compressed graph peak count 11 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.

Prioritize KG and literature enrichment for uncovered peaks 1102 because those missing anchors are currently blocking graph-side confirmation.
Use discriminative bands around 1723, 1256, 1121, 1102, 1019, 2974 to decide between the LLM-supported ester-containing organic material 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.

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.

1 literature source(s) reinforce this path; groups carbon_dioxide, carboxyl, group_iiia_element, hydroxyl; peaks 873.

[1] 10.1039/d2ra01798a

Supports: 873 cm

Reference workbench

Curve comparison and library verification

Use the workbench below to manually verify the report conclusion against the selected library curves and Top15 candidates.

Library spectrum loads when this workbench opens.

Move across the sample curve to inspect your sample values.

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.

Appendix A

Detected peak table

All detected peaks are kept here as a single appendix instead of being repeated across multiple cards.

Index	Wavenumber	Transmittance (%)	Sources	One-line interpretation	KG citation	LLM confidence
1	1723	0.99	LLM / KG	1723 cm-1: possible source: ester-containing organic material; carbonyl-containing polymeric or oxygenated organic matrix; KG hint: carboxyl; aromatic.	[1]	Moderate confidence
2	1256	0.69	LLM / KG	1256 cm-1: possible source: ester-containing organic material; carbonyl-containing polymeric or oxygenated organic matrix; KG hint: carboxyl; aromatic.	[1]	Moderate confidence
3	1102	0.44	LLM	1102 cm-1: possible source: ester-containing organic material; carbonyl-containing polymeric or oxygenated organic matrix.	-	Moderate confidence
4	1121	0.36	LLM / KG	1121 cm-1: possible source: ester-containing organic material; carbonyl-containing polymeric or oxygenated organic matrix; KG hint: carboxyl; aromatic.	[1]	Moderate confidence
5	1341	0.17	LLM / KG	1341 cm-1: possible source: carbonyl-containing polymeric or oxygenated organic matrix; KG hint: carboxyl; aromatic.	[1]	Moderate confidence
6	1019	0.16	LLM / KG	1019 cm-1: possible source: ester-containing organic material; carbonyl-containing polymeric or oxygenated organic matrix; KG hint: carboxyl; aromatic.	[1]	Moderate confidence
7	1410	0.13	LLM / KG	1410 cm-1: possible source: carbonyl-containing polymeric or oxygenated organic matrix; carbonate-containing component or admixture; KG hint: carboxyl; aromatic.	[1]	Moderate confidence
8	873	0.05	LLM / KG	873 cm-1: possible source: carbonate-containing component or admixture; KG hint: carboxyl; aromatic.	[1]	Moderate confidence
9	1506	0.05	LLM / KG	1506 cm-1: possible source: carbonyl-containing polymeric or oxygenated organic matrix; KG hint: carboxyl; aromatic.	[1]	Moderate confidence
10	1457	0.03	LLM / KG	1457 cm-1: possible source: carbonyl-containing polymeric or oxygenated organic matrix; KG hint: carboxyl; aromatic.	[1]	Moderate confidence
11	971	0.03	LLM / KG	971 cm-1: possible source: phosphate-containing component or admixture; KG hint: carboxyl; aromatic.	[1]	Moderate confidence
12	2974	0.03	LLM / KG	2974 cm-1: possible source: ester-containing organic material; carbonyl-containing polymeric or oxygenated organic matrix; KG hint: carboxyl; aromatic.	[1]	Moderate confidence

Appendix B

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:

Results20260510065042414224116