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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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Nr wyniku: 20260116042602394604636 Właściciel: Admin Komentarze: 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
Poziom wiarygodności LLM
#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

Główne dopasowanie biblioteki
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 Przypisanie wsparte literaturą Pasmo przy 2963 cm-1 jest przypisane do alkyl C-H vibration[10]. [10] Poziom wiarygodności LLM
2 · 830 0.43 - - - -
3 ★ 1510 0.33 Przypisanie wsparte literaturą Pasmo przy 1510 cm-1 jest przypisane do NH3+ symmetric deformation[8]. [8] Ogólna pewność
4 ★ 2869 0.30 Przypisanie wsparte literaturą Pasmo przy 2869 cm-1 jest przypisane do alkyl C-H vibration[9]. [9] Poziom wiarygodności LLM
5 ★ 1269 0.28 Przypisanie wsparte literaturą Pasmo przy 1269 cm-1 jest przypisane do C-O single-bond vibration[2]. [1], [2] Poziom wiarygodności LLM
6 · 1363 0.27 - - - -
7 ★ 1463 0.20 Przypisanie wsparte literaturą Pasmo przy 1463 cm-1 jest przypisane do alkyl C-H vibration[7]. [7] Poziom wiarygodności LLM
8 ★ 1112 0.19 Przypisanie wsparte literaturą Pasmo przy 1112 cm-1 jest przypisane do C-O-C stretching (ether)[4]. [4] Poziom wiarygodności LLM
9 · 1413 0.15 - - - -
10 · 3026 0.14 - - - -
11 · 1017 0.12 - - - -
12 ★ 1392 0.12 Przypisanie wsparte literaturą Pasmo przy 1392 cm-1 jest przypisane do symmetric stretching vibrations of terephthalate[5]. [5] Ogólna pewność
13 · 3056 0.11 - - - -
Literature

References

No. Title DOI Page
[1] Gao 等 - 2017 - In situ ATR-FTIR investigation and theoretical cal 10.1039/c7ra04587e -
[2] Lin 等 - 2017 - Coumarinand Carboxyl-Functionalized Supramolecul 10.3390/polym9040146 -
[3] Mikolaszek 等 - 2022 - Microscopic and Spectroscopic Imaging and Thermal 10.3390/polym14142888 9
[4] Arya 和 Sharma - 2018 - Structural, microstructural and electrochemical pr 10.1007/s11581-017-2364-7 46
[5] Butova 等 - 2023 - In Situ FTIR Spectroscopy for Scanning Accessible 10.3390/nano13101675 6
[6] Garcia-Fuentevilla 等 - 2023 - Enzyme-Catalyzed Polymerization of Kraft Lignin fr 10.3390/polym15030513 11
[7] Marzini 等 - 2023 - Exploring the Potential of Portable Spectroscopic 10.3390/f14040825 4
[8] Parikh 等 - 2011 - Evaluating Glutamate and Aspartate Binding Mechani 10.1021/la103826p 9
[9] Louati 等 - 2020 - Determination of Total Hydrocarbons in Contaminate 10.1021/acs.analchem.0c02493 6
[10] Sanchez-Molina 等 - 2020 - From Mouse to Human Comparative Analysis between 10.3390/biom10081099 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
Dyskusja

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