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RESULTATSIDE

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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Resultat nr.: 20260116042602394604636 Ejer: Admin Kommentarer: 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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Top 15 candidates

Reference library candidates

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Based on the library matches and evidence above.

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-konfidens
#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

Biblioteksledende match
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 Litteraturunderstøttet tildeling Båndet ved 2963 cm-1 er tildelt alkyl C-H vibration[10]. [10] LLM-konfidens
2 · 830 0.43 - - - -
3 ★ 1510 0.33 Litteraturunderstøttet tildeling Båndet ved 1510 cm-1 er tildelt NH3+ symmetric deformation[8]. [8] Samlet tillid
4 ★ 2869 0.30 Litteraturunderstøttet tildeling Båndet ved 2869 cm-1 er tildelt alkyl C-H vibration[9]. [9] LLM-konfidens
5 ★ 1269 0.28 Litteraturunderstøttet tildeling Båndet ved 1269 cm-1 er tildelt C-O single-bond vibration[2]. [1], [2] LLM-konfidens
6 · 1363 0.27 - - - -
7 ★ 1463 0.20 Litteraturunderstøttet tildeling Båndet ved 1463 cm-1 er tildelt alkyl C-H vibration[7]. [7] LLM-konfidens
8 ★ 1112 0.19 Litteraturunderstøttet tildeling Båndet ved 1112 cm-1 er tildelt C-O-C stretching (ether)[4]. [4] LLM-konfidens
9 · 1413 0.15 - - - -
10 · 3026 0.14 - - - -
11 · 1017 0.12 - - - -
12 ★ 1392 0.12 Litteraturunderstøttet tildeling Båndet ved 1392 cm-1 er tildelt symmetric stretching vibrations of terephthalate[5]. [5] Samlet tillid
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
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