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Acyclic alkene

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Tulos nro: 20260520104222286340959 Omistaja: nathan_b Kommentit: 0
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FTIR ANALYSIS REPORT

Spectrum Analysis Result

No.: 20260520104222286340959 Date: 2026-05-20 08:49:20 Reported by: FTIR.fun Contact: [email protected]

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Top15

Library reference spectrum vs. uploaded sample

This comparison uses the library-owned material direction and keeps the full similarity-ranked Top-15 list for review.

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. 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.
Executive conclusion

Acyclic alkene

Class / direction
Kokonaisluottamus
#818 Initial rank 1 Current rank 1 Library lead match 77.4%
Tulos
  1. Library view: Library retrieval keeps Ethenylbenzene (#818) as the nearest match.
  2. Reference clues: KG axis failed while building the independent assessment.
  3. RAG view: The strongest local support is the SiO2-centered literature extract: ~1000 cm-1 aligns with a reported SiO2-related band, ~697 and ~760/795-region features are discussed as SiO2 combination/overtone behavior, 1540-1515 is reported as a SiO2 combination band, 1460 is noted with SiO2-related context, and 1650-1640 is linked to absorbed water in the same source. The sample’s dominant 1005 peak plus 697/776 and weaker 1630/1449 fit this inorganic silica-like direction better than a purely organic assignment.
Primary risk

Independent RAG axis flags conflicting groups: strong aromatic pattern, clear carbonyl dominated organic signature

Peak analysis

Detected peaks and interpretation

Rows marked with ★ are characteristic peaks selected by the analyzer.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 ★ 1005 1.00 RAG / KG 1005 cm-1: possible source: silica / silicate-like inorganic material with Si-O framework features; mixed inorganic framework material with minor aromatic/organic contribution; KG hint: aromatic; ring 6m. - Kokonaisluottamus
2 ★ 697 0.45 RAG / KG 697 cm-1: possible source: silica / silicate-like inorganic material with Si-O framework features; mixed inorganic framework material with minor aromatic/organic contribution; KG hint: aromatic; ring 6m. - Kokonaisluottamus
3 ★ 776 0.42 RAG / KG 776 cm-1: possible source: silica / silicate-like inorganic material with Si-O framework features; mixed inorganic framework material with minor aromatic/organic contribution; KG hint: aromatic; ring 6m. - Kokonaisluottamus
4 ★ 908 0.26 RAG / KG 908 cm-1: possible source: aluminosilicate / molecular-sieve or zeolite-like framework direction; KG hint: aromatic; ring 6m. - Kokonaisluottamus
5 ★ 1494 0.20 RAG / KG 1494 cm-1: possible source: mixed inorganic framework material with minor aromatic/organic contribution; KG hint: aromatic; ring 6m. - Kokonaisluottamus
6 · 991 0.18 - 991 cm-1: possible source: Refer to AI conclusion. - -
7 ★ 3028 0.11 RAG 3028 cm-1: possible source: mixed inorganic framework material with minor aromatic/organic contribution. - Kokonaisluottamus
8 ★ 3083 0.10 RAG 3083 cm-1: possible source: mixed inorganic framework material with minor aromatic/organic contribution. - Kokonaisluottamus
9 ★ 3059 0.10 RAG / KG 3059 cm-1: possible source: mixed inorganic framework material with minor aromatic/organic contribution; KG hint: aromatic; ring 6m. - Kokonaisluottamus
10 ★ 1630 0.09 RAG / KG 1630 cm-1: possible source: silica / silicate-like inorganic material with Si-O framework features; mixed inorganic framework material with minor aromatic/organic contribution; KG hint: aromatic; ring 6m. - Kokonaisluottamus
11 ★ 1449 0.08 RAG / KG 1449 cm-1: possible source: silica / silicate-like inorganic material with Si-O framework features; KG hint: aromatic; ring 6m. - Kokonaisluottamus
12 · 1020 0.06 - 1020 cm-1: possible source: Refer to AI conclusion. - -
13 · 1415 0.06 - 1415 cm-1: possible source: Refer to AI conclusion. - -
14 ★ 1083 0.05 RAG / KG 1083 cm-1: possible source: silica / silicate-like inorganic material with Si-O framework features; mixed inorganic framework material with minor aromatic/organic contribution; KG hint: aromatic; ring 6m. - Kokonaisluottamus
15 ★ 434 0.05 RAG / KG 434 cm-1: possible source: aluminosilicate / molecular-sieve or zeolite-like framework direction; KG hint: aromatic; ring 6m. - Kokonaisluottamus
16 ★ 1576 0.05 KG 1576 cm-1: possible source: aromatic; ring 6m. - -
17 ★ 554 0.03 RAG / KG 554 cm-1: possible source: aluminosilicate / molecular-sieve or zeolite-like framework direction; KG hint: aromatic; ring 6m. - Kokonaisluottamus
18 ★ 1820 0.03 KG 1820 cm-1: possible source: aromatic; ring 6m. - -
19 ★ 1202 0.03 RAG / KG 1202 cm-1: possible source: aluminosilicate / molecular-sieve or zeolite-like framework direction; KG hint: aromatic; ring 6m. - Kokonaisluottamus
20 ★ 2264 0.03 KG 2264 cm-1: possible source: aromatic; ring 6m. - -
Detailed explanation Expand to read the evidence, reasoning, risks, recommendations, and mixture notes.
Evidence

Conclusion evidence

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

Kirjaston paras osuma
Acyclic alkene #818 | match 77.4%
Materiaalin suunta
Acyclic alkene Likely material direction: silica / silicate-like inorganic material with Si-O framework features (70% support).
Compatible families
alkyl arene, ketone
Supporting peaks
1005 cm-1 1083 cm-1 697 cm-1 776 cm-1 1630 cm-1 1449 cm-1
Supporting groups
silicon_oxygen_framework sio2_related_combination/overtone_features absorbed_water
Reasoning

Reasoning chain

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

  1. It is safer to keep the recommendation at the material/class level: Acyclic alkene.
  2. Current policy keeps this result at material-direction level instead of a specific substance.
  3. Library retrieval keeps Ethenylbenzene (#818) as the nearest match.
  4. KG axis failed while building the independent assessment.
  5. The strongest local support is the SiO2-centered literature extract: ~1000 cm-1 aligns with a reported SiO2-related band, ~697 and ~760/795-region features are discussed as SiO2 combination/overtone behavior, 1540-1515 is reported as a SiO2 combination band, 1460 is noted with SiO2-related context, and 1650-1640 is linked to absorbed water in the same source. The sample’s dominant 1005 peak plus 697/776 and weaker 1630/1449 fit this inorganic silica-like direction better than a purely organic assignment.
  6. Compatible family directions kept in the current result: alkyl arene, ketone.
  7. Peak notes: 1005: LLM: silica / silicate-like inorganic material with Si-O framework features; mixed inorganic framework material with minor aromatic/organic contribution | KG: aromatic; ring 6m; 697: LLM: silica / silicate-like inorganic material with Si-O framework features; mixed inorganic framework material with minor aromatic/organic contribution | KG: aromatic; ring 6m; 776: LLM: silica / silicate-like inorganic material with Si-O framework features; mixed inorganic framework material with minor aromatic/organic contribution | KG: aromatic; ring 6m; 908: LLM: aluminosilicate / molecular-sieve or zeolite-like framework direction | KG: aromatic; ring 6m.
Risk

Uncertainty and blockers

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

  • Independent RAG axis flags conflicting groups: strong aromatic pattern, clear carbonyl dominated organic signature
  • KG axis is error
  • dual-axis confidence 0.000 is below dynamic threshold 0.750
  • LLM/KG agreement 0.000 is below 0.600
  • KG limit: KG axis build failed
  • KG axis build failed
  • KG axis build failed.
Recommendation

Recommended next steps

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

  • Re-check the strongest discriminative bands around 1005, 1083, 697, 776, 1630, 1449 before promoting Ethenylbenzene to a stronger conclusion.
  • 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.
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
Keskustelu

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