结果页面

Organic mixture with cyclic and methyl functionalities, possibly containing carbonyl, ester, amide, carboxylate groups, and aromatic rings, with minor inorganic content

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结果编号: 20260116042602394604636 所有者: Admin 评论: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20260116042602394604636 Date: Reported by: FTIR.fun Contact: [email protected]

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Conclusion

Organic mixture with cyclic and methyl functionalities, possibly containing carbonyl, ester, amide, carboxylate groups, and aromatic rings, with minor inorganic content

General assessment
LLM置信度
#82354 Initial rank 1 Current rank 1
Conclusion
  1. Direct literature assignments support C-O single bond at 1112 and 1269 cm⁻¹ [11][1], aliphatic C-H stretches at 2963 and 2869 cm⁻¹ [5][3], aromatic C=C at 1413 cm⁻¹ [1], and terephthalate stretching at 1392 cm⁻¹ [8].
  2. The presence of ether and carboxylate/ammonium motifs is further corroborated by related literature extracts (e.g., ν(C-O-C) in SPE films, COO⁻ symmetric stretch in amino acid–oxide interactions).
  3. The absorption bands at 2963 and 2869 cm⁻¹ are characteristic of asymmetric and symmetric aliphatic C-H stretching, respectively, supporting the presence of methyl and methylene groups [5][3].
Evidence & interpretation
Evidence

Key evidence

库主匹配
2-tert-butylcyclohexan-1-one #82354
Limitations

Evidence that limits the conclusion

  • The peaks at 830 and 1017 cm⁻¹ have been attributed in literature to silicon-nitrogen [12] and silicon-oxygen [10] species, respectively, which do not align with the primarily organic direction and may indicate a minor inorganic component or contamination.
  • The library match to 2-tert-butylcyclohexan-1-one lacks a strong carbonyl band (expected near 1715 cm⁻¹) and shows only 15% confidence, limiting the reliability of a specific ketone assignment.
  • The low library similarity and the absence of a definitive carbonyl peak prevent a conclusive identification as a pure ketone.
  • The C-O-occurrence of aliphatic, aromatic, ether, and amine/amide features suggests a mixture rather than a single molecular entity.
  • Interpretations for bands at 1510 cm⁻¹ (ammonium/amide) and 1392 cm⁻¹ (terephthalate) rely on limited citations and may not fully capture the sample's composition.
Recommendation

Suggested next verification

  • Complementary analyses such as GC-MS, elemental analysis, or NMR could help resolve the complex mixture.
  • If the sample is a composite or blend, physical separation followed by FTIR of isolated fractions may provide clearer fingerprints.
  • Re‑examination of the sample under standardized conditions, including careful background subtraction, could help verify the weak or missing bands.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 2963 1.00 文献支持的分配 2963 cm-1处的谱带被归属为alkyl C-H vibration[10]。 [10] LLM置信度
2 · 830 0.43 - - - -
3 1510 0.33 文献支持的分配 1510 cm-1处的谱带被归属为NH3+ symmetric deformation[8]。 [8] 总体置信度
4 2869 0.30 文献支持的分配 2869 cm-1处的谱带被归属为alkyl C-H vibration[9]。 [9] LLM置信度
5 1269 0.28 文献支持的分配 1269 cm-1处的谱带被归属为C-O single-bond vibration[2]。 [1], [2] LLM置信度
6 · 1363 0.27 - - - -
7 1463 0.20 文献支持的分配 1463 cm-1处的谱带被归属为alkyl C-H vibration[7]。 [7] LLM置信度
8 1112 0.19 文献支持的分配 1112 cm-1处的谱带被归属为C-O-C stretching (ether)[4]。 [4] LLM置信度
9 · 1413 0.15 - - - -
10 · 3026 0.14 - - - -
11 · 1017 0.12 - - - -
12 1392 0.12 文献支持的分配 1392 cm-1处的谱带被归属为symmetric stretching vibrations of terephthalate[5]。 [5] 总体置信度
13 · 3056 0.11 - - - -
Literature

References

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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