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Aromatic / secondary amine-containing organic material (amide-rich)

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Số kết quả: 20260213061447084614628 Chủ sở hữu: to_review Bình luận: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20260213061447084614628 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 / secondary amine-containing organic material (amide-rich)

General assessment
Độ tin cậy tổng thể
#23423 Initial rank 1 Current rank 1 Library lead match 48.3%
Conclusion
  1. Direct literature support assigns the 1234 cm⁻¹ band to Amide III in biological samples [10] and the 1543 cm⁻¹ band to (C)N‑H in amide [5].
  2. The 1632 cm⁻¹ peak is explicitly reported as a C=O stretching vibration [4] and is further corroborated by numerous other studies of protein/amide systems.
  3. The band at 1543 cm⁻¹ is consistent with amide II (N‑H bending coupled with C‑N stretch), and the feature at 1632 cm⁻¹ is attributable to amide I (predominantly C=O stretching).
Main limitation

The top commercial library match, Ethane-1,2‑diol (HOCH₂CH₂OH), cannot account for the amide and aromatic bands observed, and the low similarity score (0.503) indicates a poor chemical match.

Evidence & interpretation
Evidence

Key evidence

Kết quả khớp hàng đầu từ thư viện
Ethane-1,2-diol #23423 | match 48.3%
Hướng vật liệu
Aromatic / secondary amine-containing organic material (amide-rich) The sample spectrum is dominated by absorption bands characteristic of amide and aromatic functionalities, with a weaker library match (Ethane-1,2-diol, similarity 0.503) that lacks these key structural features. The overall spectral evidence points to a nitrogen‑containing organic material, likely incorporating secondary amine and aromatic groups, but its exact identity cannot be resolved from the present data.
Supporting peaks
1032 cm-1 1234 cm-1 1336 cm-1 1393 cm-1 1447 cm-1 1543 cm-1 1632 cm-1 3288 cm-1
Supporting groups
methyl amide aromatic n_h c_o_single_bond oxygen amide_iii
Support

Evidence supporting the conclusion

Only sample-relevant statements that support the present conclusion are shown here.

  1. The sample spectrum is dominated by absorption bands characteristic of amide and aromatic functionalities, with a weaker library match (Ethane-1,2-diol, similarity 0.503) that lacks these key structural features. The overall spectral evidence points to a nitrogen‑containing organic material, likely incorporating secondary amine and aromatic groups, but its exact identity cannot be resolved from the present data.
  2. Direct literature support assigns the 1234 cm⁻¹ band to Amide III in biological samples [10] and the 1543 cm⁻¹ band to (C)N‑H in amide [5].
  3. The 1632 cm⁻¹ peak is explicitly reported as a C=O stretching vibration [4] and is further corroborated by numerous other studies of protein/amide systems.
  4. The band at 1543 cm⁻¹ is consistent with amide II (N‑H bending coupled with C‑N stretch), and the feature at 1632 cm⁻¹ is attributable to amide I (predominantly C=O stretching).
  5. A clear signal at 1234 cm⁻¹ falls in the Amide III region, supporting the presence of protein/amide structures.
  6. The broad absorption around 3288 cm⁻¹ is consistent with amide A (N‑H stretching) and/or O‑H stretching, although the exact contribution cannot be separated without complementary data.
  7. Additional weaker absorptions in the 1400–1450 cm⁻¹ range, including the band at 1447 cm⁻¹, may arise from aromatic ring vibrations or C‑H deformation modes, aligning with the chemical pattern suggested by the library consensus.
  8. Major peak assignments include 1632: Direct reference: amide; ring | Quality: The spectrum edges look truncated or baseline-shifted; 1543: Direct reference: amide; ring | Quality: The spectrum edges look truncated or baseline-shifted; 1032: Direct reference: amide; ring | Quality: The spectrum edges look truncated or baseline-shifted; 1234: Related literature: Amide III | Direct reference: amide; ring | Quality: The spectrum edges look truncated or baseline-shifted.
Limitations

Evidence that limits the conclusion

  • The top commercial library match, Ethane-1,2‑diol (HOCH₂CH₂OH), cannot account for the amide and aromatic bands observed, and the low similarity score (0.503) indicates a poor chemical match.
  • The exact molecular identity cannot be established from FTIR alone; the weak library match and the absence of a fully consistent reference spectrum prevent a definitive assignment.
  • The 3288 cm⁻¹ band could include contributions from both O‑H and N‑H groups, and the relative intensities of aromatic versus aliphatic substituents remain ambiguous.
Recommendation

Suggested next verification

  • Confirm the presence of nitrogen‑containing functionality by X‑ray photoelectron spectroscopy (XPS) or elemental analysis.
  • Use ¹H‑NMR or ¹³C‑NMR spectroscopy to determine the molecular backbone and differentiate amide from aromatic or secondary amine moieties.
  • Perform mass spectrometry to obtain an exact molecular mass, which may allow a targeted library search or molecular formula generation.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 ★ 1632 1.00 Gán hỗ trợ bởi tài liệu Dải tại 1632 cm-1 được gán cho amide[14]. [14] Độ tin cậy LLM
2 ★ 1543 0.41 Gán hỗ trợ bởi tài liệu Dải tại 1543 cm-1 được gán cho amide[12]. [12] Độ tin cậy LLM
3 · 1032 0.25 - - - -
4 ★ 1234 0.24 Gán hỗ trợ bởi tài liệu Dải tại 1234 cm-1 được gán cho Amide III[10]. [10] Độ tin cậy LLM
5 ★ 1447 0.21 Gán hỗ trợ bởi tài liệu Dải tại 1447 cm-1 được gán cho aromatic[15]. [15] Độ tin cậy tổng thể
6 · 1393 0.20 - - - -
7 · 1336 0.18 - - - -
8 ★ 3288 0.13 Gán hỗ trợ bởi tài liệu Dải tại 3288 cm-1 được gán cho amide[13]. [13] Độ tin cậy LLM
Literature

References

910 local KG peak-level literature source(s) kept in the candidate pool; peaks 1032, 1234, 1336, 1393, 1447, 1543; groups (c)n_h_in_amide, acetate, acetyl, acid_sites.

No. Title DOI Page
[1] Taha 和 Saleh - 2018 - Dynamic mechanical and optical characterization of 10.1007/s00339-018-2026-2 -
[2] Simic 等 - 2022 - A Mechanism Assessment and Differences of Cadmium 10.3390/pr10101957 -
[3] Piorecka 等 - 2020 - Hydrophilic Polyhedral Oligomeric Silsesquioxane, 10.3390/ma13235512 -
[4] Ma 和 Liu - 2014 - Effect High Temperature Annealing on Graphitizatio 10.14233/ajchem.2014.16186a -
[5] Culica 等 - 2019 - Recyclable Polymer-Supported N-Hydroxyphthalimide 10.3390/ma12213585 -
[6] Butova 等 - 2023 - In Situ FTIR Spectroscopy for Scanning Accessible 10.3390/nano13101675 -
[7] Armenta 等 - 2007 - Determination of iprodione in agrochemicals by inf 10.1007/s00216-007-1152-z -
[8] Abou Elmaaty 等 - 2019 - A new approach for the functionalisation of polysu 10.1088/2053-1591/ab35f3 -
[9] Sciutto 等 - 2017 - A Multivariate Methodological Workflow for the Ana 10.1155/2017/4938145 5
[10] Depciuch 等 - 2020 - Similarities in the General Chemical Composition o 10.3390/ijms21051826 5
[11] Arjunan 等 - 2012 - Quantum chemical studies and vibrational analysis 10.1016/j.saa.2012.08.053 9
[12] Weaver 等 - 2011 - Characterization of Organics Consistent with beta- 10.1371/journal.pone.0028195 5
[13] Yang 等 - 2005 - Study of tumor cell invasion by Fourier transform - 6
[14] Yu - 2005 - Protein secondary structures (alpha-helix and beta 10.1079/BJN20051532 7
[15] Yin 等 - 2018 - Identification of Three Dalbergia Species Based on 10.3390/molecules23092163 4
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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