FTIR.fun FTIR.fun FTIR 분석을 더 쉽게
결과 페이지

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

위의 보고서를 보세요. 후속 논의가 필요하면 아래 댓글을 사용하세요.

결과 번호: 20260116042602394604636 소유자: Admin 댓글: 0
  • Translating report into 한국어. English is shown for now.
FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

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

Download a professional, formatted PDF of this analysis.

Top15

Similarity-ranked Top-15 library comparison

Library spectrum will appear here.
Library spectrum Interactive sample curve Move the pointer to show the vertical guide line.
Top 15 candidates

Reference library candidates

Rank Match % Compound Name Formula / SMILES Library preview Action
Reference candidates load with this Top-15 workbench.

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 신뢰도
#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

라이브러리 최우선 일치
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 문헌 지원 할당 2963 cm-1의 밴드는 alkyl C-H vibration[10]에 할당됩니다. [10] LLM 신뢰도
2 · 830 0.43 - - - -
3 ★ 1510 0.33 문헌 지원 할당 1510 cm-1의 밴드는 NH3+ symmetric deformation[8]에 할당됩니다. [8] 전체 신뢰도
4 ★ 2869 0.30 문헌 지원 할당 2869 cm-1의 밴드는 alkyl C-H vibration[9]에 할당됩니다. [9] LLM 신뢰도
5 ★ 1269 0.28 문헌 지원 할당 1269 cm-1의 밴드는 C-O single-bond vibration[2]에 할당됩니다. [1], [2] LLM 신뢰도
6 · 1363 0.27 - - - -
7 ★ 1463 0.20 문헌 지원 할당 1463 cm-1의 밴드는 alkyl C-H vibration[7]에 할당됩니다. [7] LLM 신뢰도
8 ★ 1112 0.19 문헌 지원 할당 1112 cm-1의 밴드는 C-O-C stretching (ether)[4]에 할당됩니다. [4] LLM 신뢰도
9 · 1413 0.15 - - - -
10 · 3026 0.14 - - - -
11 · 1017 0.12 - - - -
12 ★ 1392 0.12 문헌 지원 할당 1392 cm-1의 밴드는 symmetric stretching vibrations of terephthalate[5]에 할당됩니다. [5] 전체 신뢰도
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
토론

댓글 및 후속 증거

이 영역을 사용하여 해석을 계속하거나 질문을 하거나 추가 검증 증거를 추가하십시오.

  • 페이지 1 / 1
답변
관련 주제

이 카테고리의 다른 분석

요청 제출 양식