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aromatic / amide-containing organic material with hydroxyl groups

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結果番号: 20260102172452302704919 所有者: publicuser コメント: 1
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20260102172452302704919 Date: Reported by: FTIR.fun Contact: [email protected]

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Top15

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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 / amide-containing organic material with hydroxyl groups

LLM信頼度
Conclusion
  1. The direct evidence for N–H at 3284 cm⁻¹ [2] and the library consensus of amide functional groups in the Top‑15 candidates jointly support the presence of amide-containing species.
  2. Alcoholic C–O stretching at 1012 cm⁻¹ is corroborated by the related literature on phenolic materials, where the same absorption is observed and explicitly attributed to C–O of methylol groups.
  3. The CH₃ umbrella deformation assignment is reinforced by a direct literature peak match at 1372–1374 cm⁻¹ in a related organic molecule, lending confidence to the presence of methyl substituents.
Evidence & interpretation
Evidence

Key evidence

ライブラリリードマッチ
trichlorophosphane #14759
Limitations

Evidence that limits the conclusion

  • The library top hit, trichlorophosphane (PCl₃), is chemically incompatible with the observed spectrum: it would require strong P–Cl absorptions near 500 cm⁻¹ and lack any N–H/O–H stretching above 3000 cm⁻¹. The zero‑similarity library match further contradicts a reliable identification as this compound.
  • Phosphate assignment for 1012 cm⁻¹ [1] conflicts with the absence of characteristic phosphate ester bands (e.g., P=O stretching near 1250–1150 cm⁻¹ and P–O–C around 1050–970 cm⁻¹) that would be expected if organophosphate were present.
  • The 3284 cm⁻¹ band cannot be unambiguously resolved into pure N–H or O–H; both functional groups may coexist, and their broad overlapping profiles prevent a definitive distinction using FTIR alone.
  • Because the library match is at the 0.00 similarity level, the Top‑1 candidate name “trichlorophosphane” is unreliable; the true chemical identity remains unknown and could encompass a range of aromatic amide/amine or hydroxyl‑containing compounds.
Recommendation

Suggested next verification

  • To confirm the aromatic and amide character, complementary techniques such as ¹³C NMR or high‑resolution mass spectrometry are recommended, along with comparison to authentic samples of substituted benzamides or anilines.
  • If a phosphorus‑containing substance is suspected, examine the spectrum for P=O stretches near 1250–1150 cm⁻¹ and P–Cl vibrations below 600 cm⁻¹. Their absence would further dismiss trichlorophosphane and direct the search toward purely organic nitrogen/oxygen compounds.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

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Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 ★ 1012 1.00 文献サポート割り当て 1012 cm-1のバンドはAlcoholic C-O stretching (1012 cm⁻¹)に割り当てられます。 [2] 全体的な信頼度
2 ★ 1373 0.10 文献サポート割り当て 1373 cm-1のバンドはCH3 umbrella deformation (1373 cm⁻¹)に割り当てられます。 [3], [4] LLM信頼度
3 ★ 3284 0.10 文献サポート割り当て 3284 cm-1のバンドはamideに割り当てられます。 [5], [6] 全体的な信頼度
Literature

References

No. Title DOI Page
[1] Arjunan 等 - 2012 - Quantum chemical studies and vibrational analysis 10.1016/j.saa.2012.08.053 12
[2] Pintus 等 - 2021 - What about Phenol Formaldehyde (PF) Foam in Modern 10.3390/polym13121964 16
[3] Tunc 等 - 2018 - DNA binding and cleavage activity of three new cop 10.29356/jmcs.v62i3.424 9
[4] Racic 等 - 2023 - Screening of Native Trichoderma Species for Nickel 10.3390/microorganisms11030815 10
[5] Singh 等 - 2021 - Effect of Psyllium (Plantago ovata Forks) Husk on 10.3390/foods10061181 9
[6] Oliwa 等 - 2021 - Effects of Various Types of Expandable Graphite an 10.3390/ma14071801 6
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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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