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Sulfone

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Result No.: 20260519164839305733928 Owner: mauricio Comments: 0
FTIR ANALYSIS REPORT

Spectrum Analysis Result

No.: 20260519164839305733928 Date: 2026-05-19 19:52:34 Reported by: FTIR.fun Contact: [email protected]

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Executive conclusion

Sulfone

Class / direction
Low confidence
#42270 Initial rank 1 Current rank 1 Library lead match 58.4%
Result
  1. Library view: Library retrieval keeps 1-(benzenesulfonylmethyl)-2-methylbenzene (#42270) as the nearest match.
  2. Reference clues: KG derives the direction oxygen containing from group-level evidence. top graph recall is spectrum #17826. Online literature search did not yield a usable peak-backed or direction-matched source. Errors: google_scholar:multiple sample side groups align with the curated family direction oxygen containing semantic bridge links this direction to known direction "acetic acid; aniline". 693 cm-1 stretching vibration FTIR: Online literature cooldown state is not valid JSON: /home/bob/projects/ftirfun/runtime/online_literature_engine_cooldowns.json: Extra data: line 46 column 2 (char 2116) | springer:multiple sample side groups align with the curated family direction oxygen containing semantic bridge links this direction to known direction "acetic acid; aniline". 693 cm-1 stretching vibration FTIR: Online literature cooldown state is not valid JSON: /home/bob/projects/ftirfun/runtime/online_literature_engine_cooldowns.json: Extra data: line 46 column 2 (char 2116) | crossref:multiple sample side groups align with the curated family direction oxygen containing semantic bridge links this direction to known direction "acetic acid; aniline". 693 cm-1 stretching vibration FTIR: Online literature cooldown state is not valid JSON: /home/bob/projects/ftirfun/runtime/online_literature_engine_cooldowns.json: Extra data: line 46 column 2 (char 2116). 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. RAG view: Although S4 was retrieved near 1145 and 1309 cm-1, its excerpt is bibliographic noise rather than usable assignment evidence. In contrast, the observed 693/758 cm-1 pair aligns more naturally with an aromatic organic interpretation in the available local context via S5. Therefore the local evidence does not justify a mineral or silicate-first conclusion.
Primary risk

Independent RAG axis flags conflicting groups: aromatic organic pattern at 693/758 cm 1

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 ★ 1145 1.00 LLM / KG 1145 cm-1: possible source: oxidized or functionalized aromatic polymer material; insufficient support for a mineral/silicate-first assignment; KG hint: alkyl c h; aromatic. - Low confidence
2 ★ 758 0.64 LLM / KG 758 cm-1: possible source: aromatic-rich polymer / styrenic-like organic material; KG hint: alkyl c h; aromatic. - Low confidence
3 ★ 1309 0.41 LLM / KG 1309 cm-1: possible source: oxidized or functionalized aromatic polymer material; insufficient support for a mineral/silicate-first assignment; KG hint: alkyl c h; aromatic. - Low confidence
4 ★ 993 0.34 LLM / KG 993 cm-1: possible source: oxidized or functionalized aromatic polymer material; KG hint: alkyl c h; aromatic. - Low confidence
5 ★ 693 0.34 LLM / KG 693 cm-1: possible source: aromatic-rich polymer / styrenic-like organic material; KG hint: alkyl c h; aromatic. - Low confidence
6 ★ 1426 0.34 LLM / KG 1426 cm-1: possible source: oxidized or functionalized aromatic polymer material; KG hint: alkyl c h; aromatic. - Low confidence
7 ★ 1179 0.27 LLM / KG 1179 cm-1: possible source: oxidized or functionalized aromatic polymer material; KG hint: alkyl c h; aromatic. - Low confidence
8 ★ 1381 0.14 LLM / KG 1381 cm-1: possible source: oxidized or functionalized aromatic polymer material; KG hint: alkyl c h; aromatic. - Low confidence
9 ★ 1582 0.11 KG 1582 cm-1: possible source: alkyl c h; aromatic. - -
10 ★ 953 0.10 KG 953 cm-1: possible source: alkyl c h; aromatic. - -
11 ★ 1509 0.07 LLM / KG 1509 cm-1: possible source: aromatic-rich polymer / styrenic-like organic material; KG hint: alkyl c h; aromatic. - Low confidence
12 ★ 3133 0.06 KG 3133 cm-1: possible source: aromatic; ring. - -
13 ★ 2928 0.05 KG 2928 cm-1: possible source: alkyl c h; aromatic. - -
14 ★ 1667 0.03 LLM / KG 1667 cm-1: possible source: oxidized or functionalized aromatic polymer material; KG hint: alkyl c h; aromatic. - Low 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
Sulfone #42270 | match 58.4%
Material direction AGG
Sulfone Likely material direction: insufficient support for a mineral/silicate-first assignment (51% support).
Supporting peaks
1145 cm-1 1309 cm-1 693 cm-1 758 cm-1 953 cm-1 993 cm-1 1179 cm-1 1381 cm-1
Supporting groups
lack_of_direct_local_silicate_assignment_support amide borate carbonate carboxyl ester fatty_acid
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 "Sulfone" 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 1-(benzenesulfonylmethyl)-2-methylbenzene (#42270) as the nearest match.
  4. KG derives the direction oxygen containing from group-level evidence. top graph recall is spectrum #17826. Online literature search did not yield a usable peak-backed or direction-matched source. Errors: google_scholar:multiple sample side groups align with the curated family direction oxygen containing semantic bridge links this direction to known direction "acetic acid; aniline". 693 cm-1 stretching vibration FTIR: Online literature cooldown state is not valid JSON: /home/bob/projects/ftirfun/runtime/online_literature_engine_cooldowns.json: Extra data: line 46 column 2 (char 2116) | springer:multiple sample side groups align with the curated family direction oxygen containing semantic bridge links this direction to known direction "acetic acid; aniline". 693 cm-1 stretching vibration FTIR: Online literature cooldown state is not valid JSON: /home/bob/projects/ftirfun/runtime/online_literature_engine_cooldowns.json: Extra data: line 46 column 2 (char 2116) | crossref:multiple sample side groups align with the curated family direction oxygen containing semantic bridge links this direction to known direction "acetic acid; aniline". 693 cm-1 stretching vibration FTIR: Online literature cooldown state is not valid JSON: /home/bob/projects/ftirfun/runtime/online_literature_engine_cooldowns.json: Extra data: line 46 column 2 (char 2116). 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. Although S4 was retrieved near 1145 and 1309 cm-1, its excerpt is bibliographic noise rather than usable assignment evidence. In contrast, the observed 693/758 cm-1 pair aligns more naturally with an aromatic organic interpretation in the available local context via S5. Therefore the local evidence does not justify a mineral or silicate-first conclusion.
  6. Peak notes: 1145: LLM: oxidized or functionalized aromatic polymer material; insufficient support for a mineral/silicate-first assignment | KG: alkyl c h; aromatic; 758: LLM: aromatic-rich polymer / styrenic-like organic material | KG: alkyl c h; aromatic; 1309: LLM: oxidized or functionalized aromatic polymer material; insufficient support for a mineral/silicate-first assignment | KG: alkyl c h; aromatic; 993: LLM: oxidized or functionalized aromatic polymer material | KG: alkyl c h; aromatic.
Risk

Uncertainty and blockers

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

  • Independent RAG axis flags conflicting groups: aromatic organic pattern at 693/758 cm 1
  • dual-axis confidence 0.399 is below dynamic threshold 0.780
  • LLM/KG agreement 0.000 is below 0.600
  • Library lead over the runner-up remains narrow (gap 0.000)
  • KG limit: online literature enrichment failed: google_scholar:multiple sample side groups align with the curated family direction oxygen containing semantic bridge links this direction to known direction "acetic acid; aniline". 693 cm-1 stretching vibration FTIR: Online literature cooldown state is not valid JSON: /home/bob/projects/ftirfun/runtime/online_literature_engine_cooldowns.json: Extra data: line 46 column 2 (char 2116)
  • online literature enrichment failed: google_scholar:multiple sample side groups align with the curated family direction oxygen containing semantic bridge links this direction to known direction "acetic acid; aniline". 693 cm-1 stretching vibration FTIR: Online literature cooldown state is not valid JSON: /home/bob/projects/ftirfun/runtime/online_literature_engine_cooldowns.json: Extra data: line 46 column 2 (char 2116)
  • Top KG material direction is not yet well separated from alternatives.
Recommendation

Recommended next steps

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

  • Use discriminative bands around 1145, 1309, 693, 758, 953, 993 to decide between the LLM-supported insufficient support for a mineral/silicate-first assignment 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.
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

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