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organic polyol with amide/aromatic character

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结果编号: 20260220154659337616293 所有者: ya_ni 评论: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20260220154659337616293 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

organic polyol with amide/aromatic character

General assessment
总体置信度
#10947 Initial rank 1 Current rank 1 Library lead match 82.5%
Conclusion
  1. The related literature consistently identifies a dominant aliphatic C–H stretch at 2924 cm⁻¹ in diverse organic matrices (fragrance microcapsules, chitosan/alginate films, bitumen), confirming the hydrocarbon backbone.
  2. The N–H/O–H stretching doublet at 3338/3370 cm⁻¹ is similarly observed in polysaccharide/alginate biopolymer films, supporting amine/alcohol functionality.
  3. C–O stretching bands around 1036–995 cm⁻¹ are characteristic of sugar-like or polyol structures, as seen in both library matches (glycerol, methanol, sugar alcohols) and the related literature polymers.
Main limitation

Although the library ranks glycerol as the top match, the spectrum exhibits bands (917, 1414 cm⁻¹) and a library consensus pattern that cannot be explained by pure glycerol alone; the sample likely contains additional amide- or aromatic-bearing components or is a glycerol derivative.

Evidence & interpretation
Evidence

Key evidence

库主匹配
Glycerol #10947 | match 82.5%
材料方向
organic polyol with amide/aromatic character The sample spectrum is dominated by broad O–H/N–H stretching near 3338/3370 cm⁻¹ and strong aliphatic C–H stretching at 2924 cm⁻¹, together with a complex pattern of C–O and C–N bands around 1036, 995, and 917 cm⁻¹. While the closest library match is glycerol (80% similarity), the full spectral fingerprint and the library’s internal aromatic/amide pattern point toward a more complex organic material containing polyol, amide, and aromatic contributions rather than pure glycerol.
Supporting peaks
917 cm-1 995 cm-1 1036 cm-1 1414 cm-1 2924 cm-1 3338 cm-1 3370 cm-1
Supporting groups
alkyl_c_h methyl aromatic oxygen_heterocycle n_h c_o_single_bond c–h_stretch_(methylene_/_methyl)
Support

Evidence supporting the conclusion

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

  1. The sample spectrum is dominated by broad O–H/N–H stretching near 3338/3370 cm⁻¹ and strong aliphatic C–H stretching at 2924 cm⁻¹, together with a complex pattern of C–O and C–N bands around 1036, 995, and 917 cm⁻¹. While the closest library match is glycerol (80% similarity), the full spectral fingerprint and the library’s internal aromatic/amide pattern point toward a more complex organic material containing polyol, amide, and aromatic contributions rather than pure glycerol.
  2. The related literature consistently identifies a dominant aliphatic C–H stretch at 2924 cm⁻¹ in diverse organic matrices (fragrance microcapsules, chitosan/alginate films, bitumen), confirming the hydrocarbon backbone.
  3. The N–H/O–H stretching doublet at 3338/3370 cm⁻¹ is similarly observed in polysaccharide/alginate biopolymer films, supporting amine/alcohol functionality.
  4. C–O stretching bands around 1036–995 cm⁻¹ are characteristic of sugar-like or polyol structures, as seen in both library matches (glycerol, methanol, sugar alcohols) and the related literature polymers.
  5. A prominent doublet at 3338 and 3370 cm⁻¹ corresponds to O–H/N–H stretching vibrations; the 3338 cm⁻¹ band is explicitly assigned to hydroxyl functional groups in [1] and the 3370 cm⁻¹ band to free hydroxyl groups in [6].
  6. The intense band at 2924 cm⁻¹ originates from asymmetric and symmetric aliphatic C–H stretching, with precise agreement to the literature assignment for alkyl C–H at ~2924 cm⁻¹ [2].
  7. The cluster of bands between 1036 and 995 cm⁻¹ is dominated by C–O stretching vibrations, consistent with the C–O and C–O–C stretches reported for polysaccharide/polyol structures [7].
  8. The 1414 cm⁻¹ feature falls in the region of C–H bending modes (CH₂/CH₃ deformation) and can be attributed to alkyl C–H, as documented in several polymer and biopolymer spectra.
  9. A moderate band at 917 cm⁻¹ is consistent with aromatic C–H out-of-plane bending, supporting the presence of substituted aromatic rings; similar assignments appear in studies of composite films and bitumen [10].
  10. The library’s internal pattern overlays amide, methoxy, methacrylate, ketone, and aromatic groups on the leading glycerol hit, further indicating that the sample is not a single polyol but a system with mixed amide/aromatic functionality.
  11. Major peak assignments include 3338: Related literature: N–H and O–H stretching (amine / amide / alcohol); 3370: Related literature: N–H and O–H stretching (amine / amide / alcohol) | Direct reference: alkyl c h; c o single bond; 1036: Related literature: C–O and C–N vibrations (polysaccharide-like pattern) | Direct reference: alkyl c h; c o single bond; 995: Related literature: alkene / aromatic C–H out-of-plane bending | Direct reference: alkyl c h; c o single bond.
Limitations

Evidence that limits the conclusion

  • Although the library ranks glycerol as the top match, the spectrum exhibits bands (917, 1414 cm⁻¹) and a library consensus pattern that cannot be explained by pure glycerol alone; the sample likely contains additional amide- or aromatic-bearing components or is a glycerol derivative.
  • The exact ratio of polyol, amide, and aromatic substructures remains unresolved from FTIR alone, and the material may be a mixture rather than a single compound.
Recommendation

Suggested next verification

  • Perform GC–MS or NMR analysis to confirm the presence of glycerol and to identify any nitrogen-containing or aromatic additives.
  • Carry out solubility tests: if the sample is readily water-soluble, this would support a polyol-rich composition, whereas insoluble fractions would point to a more hydrophobic aromatic/amide-rich phase.
  • Use derivatisation (e.g., silylation) followed by GC–MS to resolve the number of hydroxyl groups and possible amide/aromatic functionalization.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 ★ 3338 1.00 文献支持的分配 3338 cm-1处的谱带被归属为hydroxyl[15]。 [15] LLM置信度
2 ★ 3370 0.96 文献支持的分配 3370 cm-1处的谱带被归属为free hydroxyl[6]。 [6] LLM置信度
3 ★ 1036 0.67 文献支持的分配 1036 cm-1处的谱带被归属为C-O single bond[14]。 [14] 总体置信度
4 ★ 995 0.43 文献支持的分配 995 cm-1处的谱带被归属为C-O single bond[13]。 [13] LLM置信度
5 ★ 1414 0.15 文献支持的分配 1414 cm-1处的谱带被归属为alkyl C-H[12]。 [12] 总体置信度
6 ★ 2924 0.15 文献支持的分配 2924 cm-1处的谱带被归属为alkyl C-H[11]。 [11] LLM置信度
7 ★ 917 0.14 类比文献指派 917 cm-1处的谱带被归属为alkene / aromatic C–H out of plane bending[10]。 [10] LLM置信度
Literature

References

636 local KG peak-level literature source(s) kept in the candidate pool; peaks 917, 995, 1036, 1414, 2924, 3338; groups 3,6_anhydrogalactose, =ch_bending_out_of_plane, absorption, absorption_against_uv_exposure.

No. Title DOI Page
[1] Muvhiiwa 等 - 2019 - Study of biochar from pyrolysis and gasification o 10.1016/j.jece.2019.103391 -
[2] Lahlali 等 - 2017 - Evaluating Changes in Cell-Wall Components Associa 10.3390/ijms18102058 -
[3] Inamuddin 和 Kashmery - 2019 - Polyvinylidene fluoridesulfonated graphene oxide 10.1038/s41598-019-46305-6 -
[4] Faraz 等 - 2019 - Enhancement of Al-N co-dopant solubility in ZnO by 10.1016/j.ceramint.2018.10.005 -
[5] Elashmawi 等 - 2007 - Spectroscopic and thermal investigations of poly(v 10.1002/crat.200610789 -
[6] Di Francesco 等 - 2022 - A New Family of Renewable Thermosets Kraft Lignin 10.1002/cssc.202200326 -
[7] Combrzynski 等 - 2022 - Selected Physical and Spectroscopic Properties of 10.3390/ma15145061 -
[8] Kert 等 - 2021 - Application of Fragrance Microcapsules onto Cotton 10.3390/coatings11101181 12
[9] Wisniewska-Wrona 和 El Fray - 2019 - Physicochemical and functional properties of polym 10.14314/polimery.2019.1.3 6
[10] Porot 等 - 2023 - Fourier-transform infrared analysis and interpreta 10.1080/14680629.2021.2020681 13
[11] Luan 等 - 2020 - Spectral characteristics on increasing hydrophilic 10.1016/j.saa.2020.118350 14
[12] Yordanova 等 - 2018 - Zn2+-triggered self-assembly of Gonadorelin [6-D-P 10.1038/s41598-018-29529-w 4
[13] Combrzynski 等 - 2022 - Selected Physical and Spectroscopic Properties of 10.3390/ma15145061 11
[14] Ramirez-Herrera 等 - 2021 - Influence of the Epoxy Resin Process Parameters on 10.3390/polym 4
[15] Rahman 等 - 2015 - Synthesis of Cotton from Tossa Jute Fiber and Comp 10.1155/2015/470928 3
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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