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Aromatic ring-containing amide/urea material, possibly with methacrylate components

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結果番号: 20260422091423878612012 所有者: Wangl630 コメント: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20260422091423878612012 Date: Reported by: FTIR.fun Contact: [email protected]

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Top15

Similarity-ranked Top-15 library comparison

Library spectrum will appear here.
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Top 15 candidates

Reference library candidates

Rank Match % Compound Name Formula / SMILES Library preview Action
Reference candidates load with this Top-15 workbench.

Based on the library matches and evidence above.

Conclusion

Aromatic ring-containing amide/urea material, possibly with methacrylate components

Library direction
全体的な信頼度
#49472 Initial rank 1 Current rank 1 Library lead match 74.7%
Conclusion
  1. The amide I, II, and A band pattern is directly supported by the related reference on gelatin and chitosan films [5], where 1653 cm⁻¹ is assigned to Amide I (C=O stretch), 1552 cm⁻¹ to Amide II (N–H bend), and 3310 cm⁻¹ to Amide A (N–H stretch).
  2. The library top‑15 candidates cluster around aromatic and aliphatic ureas (phenylurea, cyclohexylurea) as well as poly(acrylamide) and poly(methylacrylamide), providing a strong library‑based direction toward amide/urea chemistry with ring components.
  3. The amide I band at 1653 cm⁻¹ (C=O stretch), amide II at 1552 cm⁻¹ (N–H bend coupled with C–N stretch), and the broad N–H stretching absorption centred near 3310 and 3424 cm⁻¹ form a characteristic amide pattern that closely matches gelatin films [5].
Main limitation

The library’s top hit, tert‑butylurea, is an aliphatic molecule that does not account for the aromatic bands observed at 1514, 1608, and 694 cm⁻¹, so a pure tert‑butylurea identification cannot be upheld.

Evidence & interpretation
Evidence

Key evidence

ライブラリリードマッチ
tert-Butylurea #49472 | match 74.7%
材料の方向性
Aromatic ring-containing amide/urea material, possibly with methacrylate components The sample spectrum is dominated by strong amide bands and aromatic ring vibrations, consistent with an aromatic urea or related amide-bearing polymer. While reference library comparison places tert‑butylurea as the nearest single match, the clear presence of aromatic features suggests a more complex composition, such as a substituted aryl urea or a copolymer incorporating amide, ring, and methacrylate groups.
Supporting peaks
694 cm-1 812 cm-1 1245 cm-1 1358 cm-1 1410 cm-1 1514 cm-1 1552 cm-1 1608 cm-1
Supporting groups
amide aromatic methyl n_h carboxyl protein_alpha_helix amide_i_(c=o_stretch) amide_ii_(n_h_bend)
Support

Evidence supporting the conclusion

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

  1. The sample spectrum is dominated by strong amide bands and aromatic ring vibrations, consistent with an aromatic urea or related amide-bearing polymer. While reference library comparison places tert‑butylurea as the nearest single match, the clear presence of aromatic features suggests a more complex composition, such as a substituted aryl urea or a copolymer incorporating amide, ring, and methacrylate groups.
  2. The amide I, II, and A band pattern is directly supported by the related reference on gelatin and chitosan films [5], where 1653 cm⁻¹ is assigned to Amide I (C=O stretch), 1552 cm⁻¹ to Amide II (N–H bend), and 3310 cm⁻¹ to Amide A (N–H stretch).
  3. The library top‑15 candidates cluster around aromatic and aliphatic ureas (phenylurea, cyclohexylurea) as well as poly(acrylamide) and poly(methylacrylamide), providing a strong library‑based direction toward amide/urea chemistry with ring components.
  4. The amide I band at 1653 cm⁻¹ (C=O stretch), amide II at 1552 cm⁻¹ (N–H bend coupled with C–N stretch), and the broad N–H stretching absorption centred near 3310 and 3424 cm⁻¹ form a characteristic amide pattern that closely matches gelatin films [5].
  5. Aromatic ring vibrations appear at 1514 cm⁻¹ (C=C stretch) [10], 1608 cm⁻¹ (C=C stretch) [4], and 694 cm⁻¹ (C–H out‑of‑plane bending), indicating the presence of substituted aromatic units.
  6. The band at 1245 cm⁻¹ is attributable to aromatic C–N stretching [5], while the absorption around 1410 cm⁻¹ may involve C–N stretching of the urea moiety.
  7. Aliphatic C–H bending and C–N single‑bond vibrations are observed near 1358 cm⁻¹ [3], consistent with the alkyl substituents seen in library candidates.
  8. Major peak assignments include 1653: Related literature: Protein-like amide I, II, and A pattern | Direct reference: amide; aromatic; 1552: Related literature: Protein-like amide I, II, and A pattern; Aromatic C-C stretching pattern (phthalocyanine-type) | Direct reference: amide; aromatic; 1608: Related literature: Aromatic C-C stretching pattern (phthalocyanine-type) | Direct reference: amide; aromatic; 3424: Related literature: Broad O-H/N-H stretching absorption | Direct reference: amide; aromatic.
Limitations

Evidence that limits the conclusion

  • The library’s top hit, tert‑butylurea, is an aliphatic molecule that does not account for the aromatic bands observed at 1514, 1608, and 694 cm⁻¹, so a pure tert‑butylurea identification cannot be upheld.
  • Several library‑consistent groups, such as acetate, carboxyl, and ester, are suggested by the library similarity pattern but lack clearly resolved spectral signatures in the current sample.
  • The exact identity and extent of aromatic substitution remain uncertain; the material may be a mixture of ureas or an aromatic‑substituted urea derivative.
  • Without additional information (e.g., solubility, NMR), it is not possible to distinguish between a simple substituted urea, an amide‑containing polymer, or a composite that combines both functionalities.
Recommendation

Suggested next verification

  • Consider recording a high‑resolution spectrum in the 3600–2600 cm⁻¹ region to resolve individual N–H and O–H stretching components and confirm the degree of hydrogen bonding.
  • Elemental analysis or GC–MS would clarify whether methacrylate or acetate components are genuinely present, as indicated by the library consensus.
  • If the sample is suspected to be a mixture, fractionation (e.g., TLC, HPLC) followed by FTIR analysis of isolated components could help resolve the contributions of aromatic and aliphatic species.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 ★ 1653 1.00 文献サポート割り当て 1653 cm-1のバンドはamide[18]に割り当てられています。 [18] LLM信頼度
2 ★ 1552 0.70 文献サポート割り当て 1552 cm-1のバンドはProtein like amide I, II, and A pattern[15]に割り当てられています。 [15] LLM信頼度
3 ★ 1608 0.61 文献サポート割り当て 1608 cm-1のバンドはaromatic[21]に割り当てられています。 [21] LLM信頼度
4 ★ 3424 0.54 アナロジー文献割り当て 3424 cm-1のバンドはBroad O-H/N-H stretching absorption[15]に割り当てられています。 [15] LLM信頼度
5 ★ 3310 0.49 文献サポート割り当て 3310 cm-1のバンドはProtein like amide I, II, and A pattern[15]に割り当てられています。 [15] LLM信頼度
6 ★ 1514 0.31 文献サポート割り当て 1514 cm-1のバンドはaromatic[17]に割り当てられています。 [17] LLM信頼度
7 ★ 1410 0.28 文献サポート割り当て 1410 cm-1のバンドはaromatic c n[19]に割り当てられています。 [19] LLM信頼度
8 ★ 1358 0.22 文献サポート割り当て 1358 cm-1のバンドはc n single bond[3]に割り当てられています。 [3] 全体的な信頼度
9 ★ 812 0.20 文献サポート割り当て 812 cm-1のバンドはC-H out of plane bending vibration of 1,2,4 tri substituted aromatic rings[12]に割り当てられています。 [12] LLM信頼度
10 ★ 1245 0.15 文献サポート割り当て 1245 cm-1のバンドはamide[16]に割り当てられています。 [16] 全体的な信頼度
11 ★ 694 0.14 文献サポート割り当て 694 cm-1のバンドはC-H bending vibration of benzene[20]に割り当てられています。 [20] 全体的な信頼度
Literature

References

1060 local KG peak-level literature source(s) kept in the candidate pool; peaks 694, 812, 1245, 1358, 1410, 1514; groups (meth)acrylate, =c_o, [sio4]4, a.

No. Title DOI Page
[1] Wang 等 - 2015 - The improved Hydrogen Storage Performances of the 10.3390/en8076898 -
[2] Vuong Xuan Bui 等 - 2019 - Investigation of Bioactive Glass-Ceramic 60SiO(2)- 10.1155/2019/1528326 -
[3] Pulyalina 等 - 2022 - Effect of ionic liquid on formation of copolyimide 10.1038/s41598-022-12377-0 -
[4] Lopes 等 - 2022 - Development of an Antibacterial Dentin Adhesive 10.3390/polym14122502 -
[5] Hong 等 - 2022 - Underlying Mechanisms of Reductive Amination on Pd 10.3390/ijms23147621 -
[6] Hamouda 等 - 2020 - Bioprocessing strategies for cost-effective simult 10.1038/s41598-020-70251-3 -
[7] Cossolin 等 - 2019 - 10.4136/1980-993x -
[8] Caliskan 等 - 2022 - Investigation of the Side Chain Effect on Gas and 10.3390/polym14010119 -
[9] Barus 等 - 2009 - Preparation of polymeric hybrid nanocomposites bas 10.1016/j.polymer.2009.04.012 -
[10] Armenta 等 - 2005 - FTIR approaches for diuron determination in commer 10.1021/jf050268f -
[11] Amin 等 - 2022 - Spectroscopic and Physicochemical Investigations o 10.3390/ma15207197 -
[12] pdf20231221 cm-1 infrared 第一部分/benykhlef 等 - 2016 - pani-derived polymeral2o3 nanocomposites synthes.pdf - -
[13] Sciutto 等 - 2017 - A Multivariate Methodological Workflow for the Ana 10.1155/2017/4938145 5
[14] NAPIER 和 COLLINS - 1994 - FTIR CHARACTERISTICS OF HALOGENATED PHTHALOCYANINE - 10
[15] BenBettaieb 等 - 2015 - Spectroscopic analyses of the influence of electro 10.1016/j.foodhyd.2014.09.038 10
[16] Rasul 等 - 2022 - Development of antimicrobialantioxidant nanocompo 10.21203/rs.3.rs-337479/v1 33
[17] Garcia-Fuentevilla 等 - 2023 - Enzyme-Catalyzed Polymerization of Kraft Lignin fr 10.3390/polym15030513 11
[18] Pathak 等 - 2019 - Analytical tools for monitoring changes in physica - 11
[19] Hong 等 - 2022 - Underlying Mechanisms of Reductive Amination on Pd 10.3390/ijms23147621 4
[20] Wang 等 - 2019 - A Facile Synthesis of Core-Shell SiO2@Cu-LBMS Nano 10.3390/ma12233978 7
[21] Moldovan 等 - 2019 - Evaluation of the Degree of Conversion, Residual M 10.3390/ma12132109 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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