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Cyclic ureide

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Result No.: 20260519223000194986327 Owner: shawn Comments: 0
FTIR ANALYSIS REPORT

Spectrum Analysis Result

No.: 20260519223000194986327 Date: 2026-05-19 14:41:47 Reported by: FTIR.fun Contact: [email protected]

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Executive conclusion

Cyclic ureide

Class / direction
Low confidence
#24563 Initial rank 1 Current rank 1 Library lead match 56.6%
Result
  1. Library view: Library retrieval keeps 5-(3-hydroxyphenyl)-5-phenylimidazolidine-2,4-dione (#24563) as the nearest match.
  2. Reference clues: KG derives the direction oxygen containing from group-level evidence. top graph recall is spectrum #20931. 8 direction-matched online discovery source(s) found, but no peak-backed snippet source survived.. semantic bridge links the current direction to known directions such as "4-Amino-3-methylbenzoic acid", "3-Amino-4-methylbenzoic acid". secondary component clues remain visible through aromatic like, main group element containing.
  3. AI-assisted view: Independent LLM axis is unavailable because no source-bound local RAG context was retrieved.
Primary risk

LLM axis is unavailable

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 · 432 0.73 - 432 cm-1: possible source: Quality: The spectrum edges look truncated or baseline-shifted. - -
2 · 496 0.73 - 496 cm-1: possible source: Quality: The spectrum edges look truncated or baseline-shifted. - -
3 ★ 455 0.71 KG 455 cm-1: possible source: c o single bond; ring. - -
4 · 478 0.70 - 478 cm-1: possible source: Quality: The spectrum edges look truncated or baseline-shifted. - -
5 ★ 732 0.68 KG 732 cm-1: possible source: c o single bond; ring. - -
6 ★ 611 0.66 KG 611 cm-1: possible source: c o single bond; ring. - -
7 ★ 812 0.65 KG 812 cm-1: possible source: c o single bond; ring. - -
8 ★ 584 0.65 KG 584 cm-1: possible source: c o single bond; ring. - -
9 ★ 646 0.64 KG 646 cm-1: possible source: c o single bond; ring. - -
10 · 761 0.62 - 761 cm-1: possible source: Quality: The spectrum edges look truncated or baseline-shifted. - -
11 ★ 900 0.62 KG 900 cm-1: possible source: c o single bond; ring. - -
12 ★ 777 0.61 KG 777 cm-1: possible source: c o single bond; ring. - -
13 ★ 701 0.59 KG 701 cm-1: possible source: c o single bond; ring. - -
14 · 882 0.59 - 882 cm-1: possible source: Quality: The spectrum edges look truncated or baseline-shifted. - -
15 ★ 846 0.59 KG 846 cm-1: possible source: c o single bond; ring. - -
16 · 676 0.58 - 676 cm-1: possible source: Quality: The spectrum edges look truncated or baseline-shifted. - -
17 ★ 952 0.57 KG 952 cm-1: possible source: c o single bond; ring. - -
18 ★ 1725 0.56 KG 1725 cm-1: possible source: c o single bond; ring. - -
19 ★ 1048 0.56 KG 1048 cm-1: possible source: c o single bond; ring. - -
20 ★ 1019 0.55 KG 1019 cm-1: possible source: c o single bond; ring. - -
21 ★ 1075 0.55 KG 1075 cm-1: possible source: c o single bond; ring. - -
22 · 1120 0.54 - 1120 cm-1: possible source: Quality: The spectrum edges look truncated or baseline-shifted. - -
23 ★ 990 0.53 KG 990 cm-1: possible source: c o single bond; ring. - -
24 · 1181 0.52 - 1181 cm-1: possible source: Quality: The spectrum edges look truncated or baseline-shifted. - -
25 · 1143 0.52 - 1143 cm-1: possible source: Quality: The spectrum edges look truncated or baseline-shifted. - -
26 ★ 1356 0.50 KG 1356 cm-1: possible source: c o single bond; ring. - -
27 ★ 1162 0.49 KG 1162 cm-1: possible source: c o single bond; ring. - -
28 · 1202 0.49 - 1202 cm-1: possible source: Quality: The spectrum edges look truncated or baseline-shifted. - -
29 ★ 1498 0.48 KG 1498 cm-1: possible source: c o single bond; ring. - -
30 ★ 1401 0.48 KG 1401 cm-1: possible source: c o single bond; ring. - -
31 ★ 1238 0.46 KG 1238 cm-1: possible source: c o single bond; ring. - -
32 ★ 2392 0.42 KG 2392 cm-1: possible source: c o single bond; ring. - -
33 ★ 1264 0.41 KG 1264 cm-1: possible source: c o single bond; ring. - -
34 · 1605 0.41 - 1605 cm-1: possible source: Quality: The spectrum edges look truncated or baseline-shifted. - -
35 ★ 1313 0.40 KG 1313 cm-1: possible source: c o single bond; ring. - -
36 · 2348 0.35 - 2348 cm-1: possible source: Quality: The spectrum edges look truncated or baseline-shifted. - -
37 ★ 1628 0.35 KG 1628 cm-1: possible source: c o single bond; ring. - -
38 · 3103 0.35 - 3103 cm-1: possible source: Quality: The spectrum edges look truncated or baseline-shifted. - -
39 · 3059 0.34 - 3059 cm-1: possible source: Quality: The spectrum edges look truncated or baseline-shifted. - -
40 ★ 3328 0.33 KG 3328 cm-1: possible source: c o single bond; ring. - -
41 ★ 3662 0.30 KG 3662 cm-1: possible source: c o single bond; ring. - -
42 ★ 3790 0.28 KG 3790 cm-1: possible source: c o single bond; ring. - -
43 · 2872 0.26 - 2872 cm-1: possible source: Quality: The spectrum edges look truncated or baseline-shifted. - -
44 ★ 2952 0.20 KG 2952 cm-1: possible source: c o single bond; ring. - -
45 · 2922 0.19 - 2922 cm-1: possible source: Quality: The spectrum edges look truncated or baseline-shifted. - -
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
Cyclic ureide #24563 | match 56.6%
Material direction AGG
Cyclic ureide Likely material direction: Cyclic ureide (46% support).
Supporting peaks
455 cm-1 584 cm-1 611 cm-1 646 cm-1 701 cm-1 732 cm-1 777 cm-1 812 cm-1
Supporting groups
acetyl aldehyde amide carbonate carboxyl ester
Reasoning

Reasoning chain

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

  1. Aggregate direction fallback keeps the library-axis family direction "Cyclic ureide" because the independent family-key evidence is incomplete.
  2. Both tracks remain conservative, so the result should stay at bounded material-direction or class-level inference instead of claiming a specific identity.
  3. Library retrieval keeps 5-(3-hydroxyphenyl)-5-phenylimidazolidine-2,4-dione (#24563) as the nearest match.
  4. KG derives the direction oxygen containing from group-level evidence. top graph recall is spectrum #20931. 8 direction-matched online discovery source(s) found, but no peak-backed snippet source survived.. semantic bridge links the current direction to known directions such as "4-Amino-3-methylbenzoic acid", "3-Amino-4-methylbenzoic acid". secondary component clues remain visible through aromatic like, main group element containing.
  5. Independent LLM axis is unavailable because no source-bound local RAG context was retrieved.
  6. Peak notes: 432: Quality: The spectrum edges look truncated or baseline-shifted; 496: Quality: The spectrum edges look truncated or baseline-shifted; 455: KG: c o single bond; ring | Quality: The spectrum edges look truncated or baseline-shifted; 478: Quality: The spectrum edges look truncated or baseline-shifted.
Risk

Uncertainty and blockers

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

  • LLM axis is unavailable
  • dual-axis confidence 0.000 is below dynamic threshold 0.800
  • LLM/KG agreement 0.000 is below 0.600
  • Library lead over the runner-up remains narrow (gap 0.000)
  • The spectrum edges look truncated or baseline-shifted
  • CO2 background is visible near 2340 cm-1
  • KG limit: graph fact coverage is missing for observed peaks: 432, 478, 496, 676, 761, 882, 1120, 1143
  • graph fact coverage is missing for observed peaks: 432, 478, 496, 676, 761, 882, 1120, 1143
  • 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 The spectrum edges look truncated or baseline-shifted; CO2 background is visible near 2340 cm-1.
  • Prioritize KG and literature enrichment for uncovered peaks 432, 478, 496, 676, 761, 882, 1120, 1143 because those missing anchors are currently blocking graph-side confirmation.
  • Re-check the strongest discriminative bands around 455, 584, 611, 646, 701, 732 before promoting 5-(3-hydroxyphenyl)-5-phenylimidazolidine-2,4-dione to a stronger conclusion.
  • 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.
Appendix

Sample information and raw spectrum

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

Baseline correction was cancelled by the user.

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

Raw spectrum without baseline correction or other processing:

Raw spectrum image
Discussion

Comments and follow-up evidence

Use this area to continue the interpretation, ask questions, or add extra verification evidence.

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