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aromatic ether/phenol-like material with carbonyl functionality

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结果编号: 20260102171458228754165 所有者: publicuser 评论: 1
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20260102171458228754165 Date: Reported by: FTIR.fun Contact: [email protected]

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Top 15 candidates

Reference library candidates

Rank Match % Compound Name Formula / SMILES Library preview Action
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Based on the library matches and evidence above.

Conclusion

aromatic ether/phenol-like material with carbonyl functionality

General assessment
LLM置信度
#17854 Current rank 1 Library lead match 0.0%
Conclusion
  1. Direct literature assignments support the presence of alkoxy C–O (1038 cm⁻¹) [3], C–O single bond (1125 cm⁻¹) [2], and carbonyl (1751 cm⁻¹) [5], all consistent with the proposed aromatic ether/phenol direction.
  2. The band at 1038 cm⁻¹ is consistent with C–O–C asymmetric stretching of an ether group, characteristic of an aromatic ether linkage.
  3. The absorptions at 1077 and 1125 cm⁻¹ correspond to aromatic C–H in-plane deformation and C–O deformation in secondary alcohols/ethers, indicating an oxygen‑substituted aromatic ring.
Main limitation

The closest spectral library match, trideuterio-(trideuteriomethylsulfinyl)methane, displays aliphatic and sulfoxide character that does not account for the observed aromatic and ether absorptions; this low‑confidence hit is therefore not representative of the sample.

Evidence & interpretation
Evidence

Key evidence

库主匹配
trideuterio-(trideuteriomethylsulfinyl)methane #17854 | match 0.0%
材料方向
aromatic ether/phenol-like material with carbonyl functionality The FTIR spectrum reveals a pattern consistent with an aromatic ether or phenolic organic material containing a carbonyl component. The combination of aromatic C–H in-plane deformations, ether C–O–C stretching, a band attributable to Ph–OH stretching, and a distinct carbonyl absorption at 1751 cm⁻¹ points toward a partially oxidized aromatic structure, such as a lignin fragment, aromatic ester, or similarly modified phenolic compound. The library search returned only low‑confidence matches; the top hit (trideuterio-(trideuteriomethylsulfinyl)methane) is chemically inconsistent with the observed absorptions, reinforcing a conclusion based on band interpretation rather than a direct library identification.
Supporting peaks
1038 cm-1 1077 cm-1 1125 cm-1 1179 cm-1 1751 cm-1
Supporting groups
methyl aromatic o_c_o silicon_oxygen c_o_single_bond alkyl_c_h aromatic_c_h_in_plane_deformation c_o_stretching
Support

Evidence supporting the conclusion

Only sample-relevant statements that support the present conclusion are shown here.

  1. The FTIR spectrum reveals a pattern consistent with an aromatic ether or phenolic organic material containing a carbonyl component. The combination of aromatic C–H in-plane deformations, ether C–O–C stretching, a band attributable to Ph–OH stretching, and a distinct carbonyl absorption at 1751 cm⁻¹ points toward a partially oxidized aromatic structure, such as a lignin fragment, aromatic ester, or similarly modified phenolic compound. The library search returned only low‑confidence matches; the top hit (trideuterio-(trideuteriomethylsulfinyl)methane) is chemically inconsistent with the observed absorptions, reinforcing a conclusion based on band interpretation rather than a direct library identification.
  2. Direct literature assignments support the presence of alkoxy C–O (1038 cm⁻¹) [3], C–O single bond (1125 cm⁻¹) [2], and carbonyl (1751 cm⁻¹) [5], all consistent with the proposed aromatic ether/phenol direction.
  3. The band at 1038 cm⁻¹ is consistent with C–O–C asymmetric stretching of an ether group, characteristic of an aromatic ether linkage.
  4. The absorptions at 1077 and 1125 cm⁻¹ correspond to aromatic C–H in-plane deformation and C–O deformation in secondary alcohols/ethers, indicating an oxygen‑substituted aromatic ring.
  5. A band at 1179 cm⁻¹ lies within the Ph–OH stretching region (1180–1260 cm⁻¹) and can be attributed to C–O stretching of a phenolic hydroxyl.
  6. The intense band at 1751 cm⁻¹ arises from a carbonyl (C=O) stretching vibration, compatible with ester, carboxylic acid, or ketone functionality often present in oxidized aromatic matrices.
  7. Major peak assignments include 1077: Related literature: aromatic C-H deformation and C-O stretching pattern (aromatic ether/phenol-like) | Direct reference: alkyl c h; c o single bond; 1179: Related literature: aromatic C-H deformation and C-O stretching pattern (aromatic ether/phenol-like) | Direct reference: alkyl c h; c o single bond; 1751: Related literature: unassigned carbonyl region (1751 cm-1) | Direct reference: alkyl c h; c o single bond; 1038: Related literature: aromatic C-H deformation and C-O stretching pattern (aromatic ether/phenol-like) | Direct reference: alkyl c h; c o single bond.
Limitations

Evidence that limits the conclusion

  • The closest spectral library match, trideuterio-(trideuteriomethylsulfinyl)methane, displays aliphatic and sulfoxide character that does not account for the observed aromatic and ether absorptions; this low‑confidence hit is therefore not representative of the sample.
  • The carbonyl band at 1751 cm⁻¹ cannot be assigned unambiguously to ester, acid, or ketone without additional evidence.
  • The exact aromatic substitution pattern and the precise nature of the phenolic component remain unresolved due to limited band specificity and the absence of a high‑confidence library match.
  • The overall direction is based on band interpretation rather than a validated database identification.
Recommendation

Suggested next verification

  • Acetylate the sample and compare FTIR spectra to verify the presence of phenolic hydroxyls (shift of the 1179 cm⁻¹ band).
  • Perform chemical degradation (e.g., thioacidolysis) followed by GC‑MS to identify lignin‑like substructures.
  • Search spectral libraries of lignin derivatives, tannins, or aromatic esters to improve the library match.
  • Consider solid‑state ¹³C NMR to confirm the aromatic and carbonyl functionalities.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 ★ 1077 1.00 文献支持的分配 1077 cm-1处的谱带被归属为aromatic C-H deformation and C-O stretching pattern (aromatic ether/phenol like)[S1][S3][S5]。 [S1], [S3], [S5] 总体置信度
2 ★ 1179 0.28 文献支持的分配 1179 cm-1处的谱带被归属为C-O single bond[RC526]。 [RC526] LLM置信度
3 ★ 1751 0.24 文献支持的分配 1751 cm-1处的谱带被归属为carbonyl[RC887]。 [RC887] 总体置信度
4 ★ 1038 0.24 文献支持的分配 1038 cm-1处的谱带被归属为aromatic C-H deformation and C-O stretching pattern (aromatic ether/phenol like)[S1][S3][S5]。 [S1], [S3], [S5] 总体置信度
5 ★ 1125 0.19 文献支持的分配 1125 cm-1处的谱带被归属为aromatic C-H deformation and C-O stretching pattern (aromatic ether/phenol like)[S1][S3][S5]。 [S1], [S3], [S5] 总体置信度
Literature

References

392 local KG peak-level literature source(s) kept in the candidate pool; peaks 1038, 1077, 1125, 1179, 1751; groups acetylation, aldehyde, aliphatic_groups_ch2_and_ch3, alkene.

No. Title Page
[1] Ramadan 和 Ismail - 2022 - Tunning the Physical Properties of PVDFPVCZinc F -
[2] Manupa 等 - 2023 - Storage stability and antioxidant activities of lu -
[3] Khoshnam 等 - 2021 - alpha-Fe2O3graphene oxide powder and thin film na -
[4] Goldsztein 等 - 2010 - Gastric ATPase phosphorylationdephosphorylation m -
[5] Du 等 - 2022 - Intraand Intermolecular Hydrogen Bonding in Misc -
[S1] Zhang 等 - 2022 - Use of ATR-FTIR Spectroscopy and Chemometrics for 6
[S3] Santos 等 - 2023 - Forest by-Product Valorization Pilot-Scale Pinus 10
[S4] Maundrill 等 - 2023 - Moisture and fungal degradation in fibrous plaster 34
[S5] Santiago-Medina 等 - 2017 - Polycondensation Resins by Lignin Reaction with (P 9
[S6] Cai 等 - 2018 - EPS adsorption to goethite Molecular level adsorp 53
[RC526] Lyszczek 等 - 2022 - A Top-Down Approach and Thermal Characterization o 10
[RC887] Lafia-Araga 等 - 2021 - Influence of Lactic Acid Surface Modification of C 6
Appendix

Sample information and raw spectrum

Original uploaded spectrum for reference and verification.

Baseline correction method: Asymmetric Least Squares Smoothing

The wavelength range for analysis(cm-1): N/A

Raw spectrum without baseline correction or other processing:

Sample spectrum image
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