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Results20260509145846314517969

The formal analysis report is shown first. The discussion thread below is reserved for follow-up questions, evidence, and replies.

Result No.: 20260509145846314517969 Owner: e2ebrowser20260509145639 Comments: 0
FTIR ANALYSIS REPORT

Spectrum Analysis Result

No.: 20260509145846314517969 Date: 2026-05-09 15:02:44 Reported by: FTIR.fun Contact: [email protected]

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Executive conclusion

aromatic imide- or amide-containing organic material

Class / direction
Moderate confidence
#381 Initial rank 1 Current rank 1 Library lead match 88.4%
Key Findings
  1. Library found benzene as the leading retrieval at 87.6% similarity, with a substantial lead gap of 0.158 over the next candidate at 71.8% — implication: the spectrum contains a strong aromatic signature, but the retrieval remains incomplete for the full feature set.
  2. LLM found a paired high-frequency carbonyl pattern at 1816 and 1754 cm-1 together with aromatic bands at 3036-3091, 1618, 775, and 676 cm-1 — implication: the sample is more consistent with an aromatic carbonyl-bearing organic framework than with unsubstituted benzene alone.
  3. KG found a low-confidence oxygen-containing direction (confidence 0.40) supported by literature-matched peaks at 850, 1618, 1671, and 1960 cm-1 — implication: oxygenated functionality is independently plausible, but the KG evidence is too nonspecific to define a compound class more narrowly [1][2][3].
  4. Spectral feature at 1816 cm-1 is present, with a companion band at 1754 cm-1 — assignment: split carbonyl environment consistent with imide-like, anhydride-like, or otherwise nonequivalent carbonyl functionality rather than a simple aromatic hydrocarbon.
  5. Axis disagreement is material: Library favors benzene, whereas LLM and parts of KG require additional oxygenated carbonyl character — impact: confidence is capped at class level and a specific entity assignment is not justified.
  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 1816, 1754, 1671, 1618, 1528, 3072 to decide between the LLM-supported aromatic imide- or amide-containing organic material direction and the KG-supported oxygen containing direction.
Spectrum comparison

aromatic imide- or amide-containing organic material library vs. sample

Loading comparison...
Figure 1. Overlay of aromatic imide- or amide-containing organic material (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 imide- or amide-containing organic material #381 | match 88.4%
Material direction AGG
aromatic imide- or amide-containing organic material Likely material direction: aromatic imide- or amide-containing organic material (73% support).
Supporting peaks
1816 cm-1 1754 cm-1 1671 cm-1 1618 cm-1 1528 cm-1 3072 cm-1 3091 cm-1 3036 cm-1
Supporting groups
imide/amide_carbonyl aromatic_ring n_h_related_functionality acetyl aldehyde amide anhydride borate
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 imide- or amide-containing organic material; KG hint: amide; aromatic. - Moderate confidence
1479 1479 cm-1: possible source: nitrogen-containing aromatic polymer/resin; KG hint: amide; aromatic. - Moderate confidence
3036 3036 cm-1: possible source: aromatic imide- or amide-containing organic material; nitrogen-containing aromatic polymer/resin. - Moderate confidence
3091 3091 cm-1: possible source: aromatic imide- or amide-containing organic material; nitrogen-containing aromatic polymer/resin. - Moderate confidence
1036 1036 cm-1: possible source: nitrogen-containing aromatic polymer/resin; KG hint: amide; aromatic. - Moderate confidence
3072 3072 cm-1: possible source: aromatic imide- or amide-containing organic material; nitrogen-containing aromatic polymer/resin; KG hint: amide; aromatic. - Moderate confidence
1816 1816 cm-1: possible source: aromatic imide- or amide-containing organic material; mixed organic material with minor hydroxyl/moisture contribution; KG hint: aromatic; methyl. [2] Moderate confidence
1960 1960 cm-1: possible source: aromatic; methyl. [1][2] -
1528 1528 cm-1: possible source: aromatic imide- or amide-containing organic material; nitrogen-containing aromatic polymer/resin; KG hint: amide; aromatic. [2] Moderate confidence
1393 1393 cm-1: possible source: nitrogen-containing aromatic polymer/resin; KG hint: amide; aromatic. - Moderate confidence
1177 1177 cm-1: possible source: nitrogen-containing aromatic polymer/resin; KG hint: amide; aromatic. - Moderate confidence
850 850 cm-1: possible source: amide; aromatic. [3] -
2888 2888 cm-1: possible source: amide; aromatic. - -
775 775 cm-1: possible source: aromatic imide- or amide-containing organic material; KG hint: amide; aromatic. - Moderate confidence
2211 2211 cm-1: possible source: aromatic; methyl. [2] -
3643 3643 cm-1: possible source: nitrogen-containing aromatic polymer/resin; mixed organic material with minor hydroxyl/moisture contribution. - Moderate confidence
3695 3695 cm-1: possible source: nitrogen-containing aromatic polymer/resin; mixed organic material with minor hydroxyl/moisture contribution; KG hint: amide; transition metal. [2] Moderate confidence
1618 1618 cm-1: possible source: aromatic imide- or amide-containing organic material; KG hint: amide; aromatic. [1] Moderate confidence
2596 2596 cm-1: possible source: mixed organic material with minor hydroxyl/moisture contribution. - Moderate confidence
1671 1671 cm-1: possible source: aromatic imide- or amide-containing organic material; KG hint: amide; aromatic. [2] Moderate confidence
2653 2653 cm-1: possible source: mixed organic material with minor hydroxyl/moisture contribution; KG hint: aromatic; methyl. [2] Moderate confidence
1754 1754 cm-1: possible source: aromatic imide- or amide-containing organic material; mixed organic material with minor hydroxyl/moisture contribution; KG hint: amide; methyl. [2] Moderate confidence
Reasoning

Reasoning chain

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

  1. The conclusion was set to aromatic imide- or amide-containing organic material because the most decisive quantified evidence is the Library lead at 87.6% similarity establishing a strong aromatic core, while the next-best alternative of specific benzene was not selected because the prominent 1816/1754 cm-1 split carbonyl pair requires additional functionality not accounted for by benzene.
  2. The nearest library entity is stable, but class-level corroboration is less complete.
  3. Likely material direction: aromatic imide- or amide-containing organic material (73% support).
  4. Recommended candidate: benzene (#381) with a current matching score of 0.884.
  5. Resolved conclusion: an aromatic imide- or amide-containing organic material, assigned at class level with moderate confidence (0.74). The strongest direct support comes from the Library axis, which ranks benzene first at 87.6% similarity, but that lead is not sufficiently complete because the observed spectrum also contains strong split carbonyl bands at 1816 and 1754 cm-1 that benzene alone does not explain; independently, the LLM axis supports an aromatic imide-/amide-containing organic material at confidence 0.77, while the KG axis contributes only low-confidence oxygen-containing directionality (0.40; literature-backed path across 3 sources [1][2][3]). Library, KG, and LLM agree on an aromatic/organic direction only partially, and the primary limiting factor is the mismatch between the top library retrieval and the prominent additional carbonyl-rich features, which prevents defensible assignment to a specific named substance.
  6. Library retrieval keeps benzene (#381) as the nearest match.
  7. 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 "N-(4-Hydroxyphenyl)acetamide", "N-(4-Hydroxyphenyl)acetamide". secondary component clues remain visible through carbonyl like, main group element containing.
  8. The strongest pattern is an aromatic organic material with high-frequency carbonyl absorption consistent with imide-like or strongly conjugated carbonyl functionality, plus aromatic C-H/ring bands. Peaks at 1816 and 1754 support a split carbonyl environment, while 3036-3091, 1618, 775, and 676 support an aromatic ring. The 1528 band and local literature signals around 1528/1531 are compatible with N-H-related or amide-like contribution, but the full spectrum is more secure at the class level than for a single compound.
  9. Peak notes: 676: LLM: aromatic imide- or amide-containing organic material | KG: amide; aromatic; 1479: LLM: nitrogen-containing aromatic polymer/resin | KG: amide; aromatic; 3036: LLM: aromatic imide- or amide-containing organic material; nitrogen-containing aromatic polymer/resin; 3091: LLM: aromatic imide- or amide-containing organic material; nitrogen-containing aromatic polymer/resin.
Risk

Uncertainty and blockers

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

  • Independent LLM flags conflicting groups: simple aliphatic polymer, siloxane / silica like material
  • dual-axis confidence 0.400 is below dynamic threshold 0.760
  • LLM/KG agreement 0.050 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 1816, 1754, 1671, 1618, 1528, 3072 to decide between the LLM-supported aromatic imide- or amide-containing organic material 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 imide- or amide-containing organic material; KG hint: amide; aromatic. - Moderate confidence
2 1479 0.95 LLM / KG 1479 cm-1: possible source: nitrogen-containing aromatic polymer/resin; KG hint: amide; aromatic. - Moderate confidence
3 3036 0.90 LLM 3036 cm-1: possible source: aromatic imide- or amide-containing organic material; nitrogen-containing aromatic polymer/resin. - Moderate confidence
4 3091 0.77 LLM 3091 cm-1: possible source: aromatic imide- or amide-containing organic material; nitrogen-containing aromatic polymer/resin. - Moderate confidence
5 1036 0.72 LLM / KG 1036 cm-1: possible source: nitrogen-containing aromatic polymer/resin; KG hint: amide; aromatic. - Moderate confidence
6 3072 0.64 LLM / KG 3072 cm-1: possible source: aromatic imide- or amide-containing organic material; nitrogen-containing aromatic polymer/resin; KG hint: amide; aromatic. - Moderate confidence
7 1816 0.42 LLM / KG 1816 cm-1: possible source: aromatic imide- or amide-containing organic material; mixed organic material with minor hydroxyl/moisture contribution; KG hint: aromatic; methyl. [2] Moderate confidence
8 1960 0.33 KG 1960 cm-1: possible source: aromatic; methyl. [1][2] -
9 1528 0.18 LLM / KG 1528 cm-1: possible source: aromatic imide- or amide-containing organic material; nitrogen-containing aromatic polymer/resin; KG hint: amide; aromatic. [2] Moderate confidence
10 1393 0.13 LLM / KG 1393 cm-1: possible source: nitrogen-containing aromatic polymer/resin; KG hint: amide; aromatic. - Moderate confidence
11 1177 0.12 LLM / KG 1177 cm-1: possible source: nitrogen-containing aromatic polymer/resin; KG hint: amide; aromatic. - Moderate confidence
12 2325 0.10 - 2325 cm-1: possible source: Background candidate: co2 background. - -
13 850 0.08 KG 850 cm-1: possible source: amide; aromatic. [3] -
14 2888 0.07 KG 2888 cm-1: possible source: amide; aromatic. - -
15 775 0.06 LLM / KG 775 cm-1: possible source: aromatic imide- or amide-containing organic material; KG hint: amide; aromatic. - Moderate confidence
16 2211 0.06 KG 2211 cm-1: possible source: aromatic; methyl. [2] -
17 3643 0.05 LLM 3643 cm-1: possible source: nitrogen-containing aromatic polymer/resin; mixed organic material with minor hydroxyl/moisture contribution. - Moderate confidence
18 3695 0.05 LLM / KG 3695 cm-1: possible source: nitrogen-containing aromatic polymer/resin; mixed organic material with minor hydroxyl/moisture contribution; KG hint: amide; transition metal. [2] Moderate confidence
19 1618 0.05 LLM / KG 1618 cm-1: possible source: aromatic imide- or amide-containing organic material; KG hint: amide; aromatic. [1] Moderate confidence
20 2596 0.04 LLM 2596 cm-1: possible source: mixed organic material with minor hydroxyl/moisture contribution. - Moderate confidence
21 1671 0.04 LLM / KG 1671 cm-1: possible source: aromatic imide- or amide-containing organic material; KG hint: amide; aromatic. [2] Moderate confidence
22 2653 0.04 LLM / KG 2653 cm-1: possible source: mixed organic material with minor hydroxyl/moisture contribution; KG hint: aromatic; methyl. [2] Moderate confidence
23 1754 0.04 LLM / KG 1754 cm-1: possible source: aromatic imide- or amide-containing organic material; mixed organic material with minor hydroxyl/moisture contribution; 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

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