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Results20260509150715860269015

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Result No.: 20260509150715860269015 Owner: e2ebrowser20260509150513 Comments: 0
FTIR ANALYSIS REPORT

Spectrum Analysis Result

No.: 20260509150715860269015 Date: 2026-05-09 15:10:47 Reported by: FTIR.fun Contact: [email protected]

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Executive conclusion

aromatic organic material with carbonyl-containing functionality

Class / direction
Moderate confidence
#381 Initial rank 1 Current rank 1 Library lead match 88.4%
Key Findings
  1. A more informative class-level material direction is retained from the strongest independent axis instead of collapsing to a broad generic label.
  2. Library view: Library retrieval keeps benzene (#381) as the nearest match.
  3. Reference clues: KG derives the material direction oxygen containing from group-level evidence. top graph recall is spectrum #11865. 3 literature source(s) reinforce this path; groups adsorbed_carbon_monoxide, alkaline_earth_metal, alkyl_c_h, c_c_single_bond; peaks 850, 1618, 1671, 1960.. semantic bridge links the current direction to known directions such as "['(2Z,4S,4aS,5aS,6S,12aS)-2-(amino-hydroxymethylidene)-4-dimethylamino-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione', '(4S,4aS,5aS,6S,12aS)-2-(amino-hydroxymethylidene)-4-dimethylamino-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione']", "['(2Z,4S,4aS,5aS,6S,12aS)-2-(amino-hydroxymethylidene)-4-dimethylamino-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione', '(4S,4aS,5aS,6S,12aS)-2-(amino-hydroxymethylidene)-4-dimethylamino-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione']". secondary component clues remain visible through carbonyl like, main group element containing.
  4. AI-assisted view: The spectrum is more consistent with an aromatic organic material than an inorganic oxide. The 3036-3091 cm-1 set supports aromatic/sp2 C-H, while 850, 775, and 676 cm-1 are compatible with aromatic C-H out-of-plane modes. Carbonyl-region absorption at 1754 and especially 1816 cm-1 indicates a high-frequency carbonyl environment or possibly more than one carbonyl-type contribution. This supports a carbonyl-containing aromatic material class, but not a unique substance assignment.
  5. A very specific compound name is not recommended yet because independent axes stabilize only a material/class direction and do not independently defend one specific entity; reference direction stays at aromatic organic material with carbonyl-containing functionality.
  6. Efficient next verification: Prioritize KG and literature enrichment for uncovered peaks 2596, 2819, 3036, 3091, 3643 because those missing anchors are currently blocking graph-side confirmation.; Use discriminative bands around 3036, 3072, 3091, 1671, 1754, 1816 to decide between the LLM-supported aromatic organic material with carbonyl-containing functionality direction and the KG-supported oxygen containing direction.
Spectrum comparison

aromatic organic material with carbonyl-containing functionality library vs. sample

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Figure 1. Overlay of aromatic organic material with carbonyl-containing functionality (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 organic material with carbonyl-containing functionality #381 | match 88.4%
Material direction AGG
aromatic organic material with carbonyl-containing functionality Likely material direction: aromatic organic material with carbonyl-containing functionality (70% support).
Supporting peaks
3036 cm-1 3072 cm-1 3091 cm-1 1671 cm-1 1754 cm-1 1816 cm-1 1479 cm-1 850 cm-1
Supporting groups
aromatic carbonyl acetyl aldehyde amide anhydride borate carbon_dioxide
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
676 676 cm-1: possible source: aromatic organic material with carbonyl-containing functionality; KG hint: amide; aromatic. - Moderate confidence
1479 1479 cm-1: possible source: aromatic organic material with carbonyl-containing functionality; mixed or contaminated organic sample with multiple functional domains; KG hint: amide; aromatic. - Moderate confidence
3036 3036 cm-1: possible source: aromatic organic material with carbonyl-containing functionality. - Moderate confidence
3091 3091 cm-1: possible source: aromatic organic material with carbonyl-containing functionality. - Moderate confidence
1036 1036 cm-1: possible source: nitrogen-containing aromatic polymer/resin direction; mixed or contaminated organic sample with multiple functional domains; KG hint: amide; aromatic. - Moderate confidence
3072 3072 cm-1: possible source: aromatic organic material with carbonyl-containing functionality; KG hint: amide; aromatic. - Moderate confidence
1816 1816 cm-1: possible source: aromatic organic material with carbonyl-containing functionality; mixed or contaminated organic sample with multiple functional domains; KG hint: aromatic; methyl. [2] Moderate confidence
1960 1960 cm-1: possible source: mixed or contaminated organic sample with multiple functional domains; KG hint: aromatic; methyl. [1][2] Moderate confidence
1528 1528 cm-1: possible source: nitrogen-containing aromatic polymer/resin direction; mixed or contaminated organic sample with multiple functional domains; KG hint: amide; aromatic. [2] Moderate confidence
1393 1393 cm-1: possible source: nitrogen-containing aromatic polymer/resin direction; KG hint: amide; aromatic. - Moderate confidence
1177 1177 cm-1: possible source: nitrogen-containing aromatic polymer/resin direction; mixed or contaminated organic sample with multiple functional domains; KG hint: amide; aromatic. - Moderate confidence
850 850 cm-1: possible source: aromatic organic material with carbonyl-containing functionality; KG hint: amide; aromatic. [3] Moderate confidence
2888 2888 cm-1: possible source: amide; aromatic. - -
775 775 cm-1: possible source: aromatic organic material with carbonyl-containing functionality; KG hint: amide; aromatic. - Moderate confidence
2211 2211 cm-1: possible source: mixed or contaminated organic sample with multiple functional domains; KG hint: aromatic; methyl. [2] Moderate confidence
3643 3643 cm-1: possible source: nitrogen-containing aromatic polymer/resin direction; mixed or contaminated organic sample with multiple functional domains. - Moderate confidence
3695 3695 cm-1: possible source: nitrogen-containing aromatic polymer/resin direction; mixed or contaminated organic sample with multiple functional domains; KG hint: amide; transition metal. [2] Moderate confidence
1618 1618 cm-1: possible source: nitrogen-containing aromatic polymer/resin direction; KG hint: amide; aromatic. [1] Moderate confidence
1671 1671 cm-1: possible source: aromatic organic material with carbonyl-containing functionality; mixed or contaminated organic sample with multiple functional domains; KG hint: amide; aromatic. [2] Moderate confidence
2653 2653 cm-1: possible source: aromatic; methyl. [2] -
1754 1754 cm-1: possible source: aromatic organic material with carbonyl-containing functionality; mixed or contaminated organic sample with multiple functional domains; KG hint: amide; methyl. [2] Moderate confidence
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: aromatic organic material with carbonyl-containing functionality.
  2. The nearest library entity is stable, but class-level corroboration is less complete.
  3. Likely material direction: aromatic organic material with carbonyl-containing functionality (70% support).
  4. Recommended candidate: benzene (#381) with a current matching score of 0.884.
  5. Library retrieval keeps benzene (#381) as the nearest match.
  6. KG derives the material direction oxygen containing from group-level evidence. top graph recall is spectrum #11865. 3 literature source(s) reinforce this path; groups adsorbed_carbon_monoxide, alkaline_earth_metal, alkyl_c_h, c_c_single_bond; peaks 850, 1618, 1671, 1960.. semantic bridge links the current direction to known directions such as "['(2Z,4S,4aS,5aS,6S,12aS)-2-(amino-hydroxymethylidene)-4-dimethylamino-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione', '(4S,4aS,5aS,6S,12aS)-2-(amino-hydroxymethylidene)-4-dimethylamino-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione']", "['(2Z,4S,4aS,5aS,6S,12aS)-2-(amino-hydroxymethylidene)-4-dimethylamino-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione', '(4S,4aS,5aS,6S,12aS)-2-(amino-hydroxymethylidene)-4-dimethylamino-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione']". secondary component clues remain visible through carbonyl like, main group element containing.
  7. The spectrum is more consistent with an aromatic organic material than an inorganic oxide. The 3036-3091 cm-1 set supports aromatic/sp2 C-H, while 850, 775, and 676 cm-1 are compatible with aromatic C-H out-of-plane modes. Carbonyl-region absorption at 1754 and especially 1816 cm-1 indicates a high-frequency carbonyl environment or possibly more than one carbonyl-type contribution. This supports a carbonyl-containing aromatic material class, but not a unique substance assignment.
  8. Peak notes: 676: LLM: aromatic organic material with carbonyl-containing functionality | KG: amide; aromatic; 1479: LLM: aromatic organic material with carbonyl-containing functionality; mixed or contaminated organic sample with multiple functional domains | KG: amide; aromatic; 3036: LLM: aromatic organic material with carbonyl-containing functionality; 3091: LLM: aromatic organic material with carbonyl-containing functionality.
Risk

Uncertainty and blockers

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

  • Independent LLM flags conflicting groups: siloxane, silica like mineral
  • dual-axis confidence 0.400 is below dynamic threshold 0.760
  • LLM/KG agreement 0.043 is below 0.600
  • KG limit: graph fact coverage is missing for observed peaks: 2596, 2819, 3036, 3091, 3643
  • KG limit: KG co-occurrence evidence was skipped for this high-peak-count sample: compressed graph peak count 18 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: 2596, 2819, 3036, 3091, 3643
  • KG co-occurrence evidence was skipped for this high-peak-count sample: compressed graph peak count 18 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 2596, 2819, 3036, 3091, 3643 because those missing anchors are currently blocking graph-side confirmation.
  • Use discriminative bands around 3036, 3072, 3091, 1671, 1754, 1816 to decide between the LLM-supported aromatic organic material with carbonyl-containing functionality direction and the KG-supported oxygen containing direction.
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.

3 literature source(s) reinforce this path; groups adsorbed_carbon_monoxide, alkaline_earth_metal, alkyl_c_h, c_c_single_bond; peaks 850, 1618, 1671, 1960.

  1. [1] 10.1002/celc.202001162
    Supports: 1618 cm 1960 cm
  2. [2] 10.1016/j.electacta.2009.05.061
    Supports: 1671 cm
  3. [3] 10.3791/55066
    Supports: 850 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
1 676 0.96 LLM / KG 676 cm-1: possible source: aromatic organic material with carbonyl-containing functionality; KG hint: amide; aromatic. - Moderate confidence
2 1479 0.95 LLM / KG 1479 cm-1: possible source: aromatic organic material with carbonyl-containing functionality; mixed or contaminated organic sample with multiple functional domains; KG hint: amide; aromatic. - Moderate confidence
3 3036 0.90 LLM 3036 cm-1: possible source: aromatic organic material with carbonyl-containing functionality. - Moderate confidence
4 3091 0.77 LLM 3091 cm-1: possible source: aromatic organic material with carbonyl-containing functionality. - Moderate confidence
5 1036 0.72 LLM / KG 1036 cm-1: possible source: nitrogen-containing aromatic polymer/resin direction; mixed or contaminated organic sample with multiple functional domains; KG hint: amide; aromatic. - Moderate confidence
6 3072 0.64 LLM / KG 3072 cm-1: possible source: aromatic organic material with carbonyl-containing functionality; KG hint: amide; aromatic. - Moderate confidence
7 1816 0.42 LLM / KG 1816 cm-1: possible source: aromatic organic material with carbonyl-containing functionality; mixed or contaminated organic sample with multiple functional domains; KG hint: aromatic; methyl. [2] Moderate confidence
8 1960 0.33 LLM / KG 1960 cm-1: possible source: mixed or contaminated organic sample with multiple functional domains; KG hint: aromatic; methyl. [1][2] Moderate confidence
9 1528 0.18 LLM / KG 1528 cm-1: possible source: nitrogen-containing aromatic polymer/resin direction; mixed or contaminated organic sample with multiple functional domains; KG hint: amide; aromatic. [2] Moderate confidence
10 1393 0.13 LLM / KG 1393 cm-1: possible source: nitrogen-containing aromatic polymer/resin direction; KG hint: amide; aromatic. - Moderate confidence
11 1177 0.12 LLM / KG 1177 cm-1: possible source: nitrogen-containing aromatic polymer/resin direction; mixed or contaminated organic sample with multiple functional domains; KG hint: amide; aromatic. - Moderate confidence
12 2325 0.10 - 2325 cm-1: possible source: Background candidate: co2 background. - -
13 850 0.08 LLM / KG 850 cm-1: possible source: aromatic organic material with carbonyl-containing functionality; KG hint: amide; aromatic. [3] Moderate confidence
14 2888 0.07 KG 2888 cm-1: possible source: amide; aromatic. - -
15 775 0.06 LLM / KG 775 cm-1: possible source: aromatic organic material with carbonyl-containing functionality; KG hint: amide; aromatic. - Moderate confidence
16 2211 0.06 LLM / KG 2211 cm-1: possible source: mixed or contaminated organic sample with multiple functional domains; KG hint: aromatic; methyl. [2] Moderate confidence
17 3643 0.05 LLM 3643 cm-1: possible source: nitrogen-containing aromatic polymer/resin direction; mixed or contaminated organic sample with multiple functional domains. - Moderate confidence
18 3695 0.05 LLM / KG 3695 cm-1: possible source: nitrogen-containing aromatic polymer/resin direction; mixed or contaminated organic sample with multiple functional domains; KG hint: amide; transition metal. [2] Moderate confidence
19 1618 0.05 LLM / KG 1618 cm-1: possible source: nitrogen-containing aromatic polymer/resin direction; KG hint: amide; aromatic. [1] Moderate confidence
20 2596 0.04 - 2596 cm-1: possible source: Refer to AI conclusion. - -
21 1671 0.04 LLM / KG 1671 cm-1: possible source: aromatic organic material with carbonyl-containing functionality; mixed or contaminated organic sample with multiple functional domains; KG hint: amide; aromatic. [2] Moderate confidence
22 2653 0.04 KG 2653 cm-1: possible source: aromatic; methyl. [2] -
23 1754 0.04 LLM / KG 1754 cm-1: possible source: aromatic organic material with carbonyl-containing functionality; mixed or contaminated organic sample with multiple functional domains; KG hint: amide; methyl. [2] Moderate confidence
24 2819 0.04 - 2819 cm-1: possible source: Refer to AI conclusion. - -
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:

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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