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STRANICA REZULTATA

oxygen containing - KG derives the material direction oxygen containing from group-level evidence. top graph recall is spectrum #17826. 3 direction-matched online discovery source(s) found, but no peak-backed snippet source survived.. secondary component clues remain visible through main group element containing, carbonyl like.

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Broj rezultata: 20260518135454576452999 Vlasnik: xiaozhi Komentari: 0
  • Translating report into Hrvatski. English is shown for now.
FTIR ANALYSIS REPORT

Spectrum Analysis Result

No.: 20260518135454576452999 Date: 2026-05-18 06:47:53 Reported by: FTIR.fun Contact: [email protected]

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Executive conclusion

oxygen containing - KG derives the material direction oxygen containing from group-level evidence. top graph recall is spectrum #17826. 3 direction-matched online discovery source(s) found, but no peak-backed snippet source survived.. secondary component clues remain visible through main group element containing, carbonyl like.

Class / direction
LLM pouzdanost
#20493 Initial rank 1 Current rank 1 Library lead match 98.3%
KG
  1. oxygen containing - KG derives the material direction oxygen containing from group-level evidence. top graph recall is spectrum #17826. 3 direction-matched online discovery source(s) found, but no peak-backed snippet source survived.. secondary component clues remain visible through main group element containing, carbonyl like.
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 ★ 1272 1.00 KG 1272 cm-1: possible source: c o single bond; ring. - -
2 ★ 981 0.92 KG 981 cm-1: possible source: c o single bond; ring. - -
3 ★ 681 0.81 KG 681 cm-1: possible source: c o single bond; ring. - -
4 ★ 1147 0.79 KG 1147 cm-1: possible source: c o single bond; ring. - -
5 ★ 1483 0.73 KG 1483 cm-1: possible source: c o single bond; ring. - -
6 · 3130 0.60 - 3130 cm-1: possible source: Refer to AI conclusion. - -
7 ★ 885 0.59 KG 885 cm-1: possible source: c o single bond; ring. - -
8 · 1256 0.48 - 1256 cm-1: possible source: Refer to AI conclusion. - -
9 ★ 648 0.48 KG 648 cm-1: possible source: c o single bond; ring. - -
10 · 2867 0.48 - 2867 cm-1: possible source: Refer to AI conclusion. - -
11 · 2695 0.47 - 2695 cm-1: possible source: Refer to AI conclusion. - -
12 · 2772 0.46 - 2772 cm-1: possible source: Refer to AI conclusion. - -
13 ★ 2840 0.45 KG 2840 cm-1: possible source: c o single bond; ring. - -
14 · 2653 0.44 - 2653 cm-1: possible source: Refer to AI conclusion. - -
15 · 2734 0.44 - 2734 cm-1: possible source: Refer to AI conclusion. - -
16 · 2930 0.42 - 2930 cm-1: possible source: Refer to AI conclusion. - -
17 · 3034 0.38 - 3034 cm-1: possible source: Refer to AI conclusion. - -
18 · 2969 0.36 - 2969 cm-1: possible source: Refer to AI conclusion. - -
19 ★ 955 0.35 KG 955 cm-1: possible source: c o single bond; ring. - -
20 ★ 1379 0.32 KG 1379 cm-1: possible source: c o single bond; ring. - -
21 · 2550 0.32 - 2550 cm-1: possible source: Refer to AI conclusion. - -
22 ★ 1180 0.27 KG 1180 cm-1: possible source: c o single bond; ring. - -
23 ★ 1057 0.24 KG 1057 cm-1: possible source: c o single bond; ring. - -
24 ★ 928 0.24 KG 928 cm-1: possible source: c o single bond; ring. - -
25 ★ 1766 0.16 KG 1766 cm-1: possible source: c o single bond; ring. - -
26 ★ 1301 0.15 KG 1301 cm-1: possible source: c o single bond; ring. - -
27 ★ 1544 0.15 KG 1544 cm-1: possible source: c o single bond; ring. - -
28 · 2353 0.14 - 2353 cm-1: possible source: Background candidate: co2 background. - -
29 · 1362 0.12 - 1362 cm-1: possible source: Refer to AI conclusion. - -
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.

KG
oxygen containing - KG derives the material direction oxygen containing from group-level evidence. top graph recall is spectrum #17826. 3 direction-matched online discovery source(s) found, but no peak-backed snippet source survived.. secondary component clues remain visible through main group element containing, carbonyl like. LLM pouzdanost
Supporting peaks
648 cm-1 681 cm-1 885 cm-1 928 cm-1 955 cm-1 981 cm-1 1057 cm-1 1147 cm-1
Supporting groups
aldehyde amide borate carbonate carboxyl ester
Reasoning

Reasoning chain

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

  1. oxygen containing - KG derives the material direction oxygen containing from group-level evidence. top graph recall is spectrum #17826. 3 direction-matched online discovery source(s) found, but no peak-backed snippet source survived.. secondary component clues remain visible through main group element containing, carbonyl like.
  2. Supporting groups: aldehyde, amide, borate, carbonate, carboxyl.
  3. Supporting peaks: 648, 681, 885, 928, 955, 981.
  4. Literature-backed KG support: 3 direction-matched online discovery source(s) found, but no peak-backed snippet source survived.
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 0.750
  • LLM/KG agreement 0.000 is below 0.600
  • KG limit: graph fact coverage is missing for observed peaks: 1256, 1362, 2550, 2653, 2695, 2734, 2772, 2867
  • graph fact coverage is missing for observed peaks: 1256, 1362, 2550, 2653, 2695, 2734, 2772, 2867
  • 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 1256, 1362, 2550, 2653, 2695, 2734, 2772, 2867 because those missing anchors are currently blocking graph-side confirmation.
  • Re-check the strongest discriminative bands around 648, 681, 885, 928, 955, 981 before promoting 1H-1,2,4-Triazole to a stronger conclusion.
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
Rasprava

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