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Organic material containing amide, ester, alkyl, and hydroxyl/amine functionalities, consistent with an aromatic secondary amine structure

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结果编号: 20260414060331788245284 所有者: swagata 评论: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20260414060331788245284 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

Organic material containing amide, ester, alkyl, and hydroxyl/amine functionalities, consistent with an aromatic secondary amine structure

General assessment
总体置信度
#77293 Initial rank 1 Current rank 1 Library lead match 75.3%
Conclusion
  1. The direct literature evidence supports the interpretation: the 1741 cm⁻¹ carbonyl assignment is directly linked to a polymer study [4]; the 1559 cm⁻¹ amide II and 1650 cm⁻¹ N-H assignments are verified by independent references [2,8]; and the 2920 cm⁻¹ alkyl C-H stretch is confirmed by multiple sources [6,7].
  2. The library’s top-15 candidate list contains several polymers containing amide and aromatic groups (e.g., poly(acrylic acid) with amide supporting groups), which aligns with the proposed functional group inventory.
  3. The reference interpretation from related literature reinforces the 1096 cm⁻¹ peak assignment to C-O-C ether or polysaccharide C-O stretching, consistent with an oxygen-rich organic matrix.
Main limitation

The library top hit dihydroxy-dioxotungsten is an inorganic tungsten compound whose characteristic strong bands below 1000 cm⁻¹ (W=O and O-W-O modes) are completely absent in the sample; thus this identification is rejected.

Evidence & interpretation
Evidence

Key evidence

库主匹配
dihydroxy-dioxotungsten #77293 | match 75.3%
材料方向
Organic material containing amide, ester, alkyl, and hydroxyl/amine functionalities, consistent with an aromatic secondary amine structure The FTIR spectrum indicates a complex organic material. Key bands include a prominent ester carbonyl at 1741 cm⁻¹, amide I/II at 1650 and 1559 cm⁻¹, aliphatic C-H stretching at 2920 and 2851 cm⁻¹, C-O stretching absorptions around 1096 and 1156 cm⁻¹, aromatic overtone bands near 1999 and 2017 cm⁻¹, and broad OH/NH stretching above 3300 cm⁻¹. The overall spectral pattern aligns with an organic material possessing amide, ester, and alkyl chains, possibly of biological or polymeric origin. The library search returned dihydroxy-dioxotungsten as the nearest match but the absence of characteristic inorganic W=O and W-O bands and the overwhelming organic character render this identification unsuitable. A broader library consensus points to aromatic / secondary amine compounds, which is consistent with the observed amide and aromatic features.
Supporting peaks
1096 cm-1 1156 cm-1 1461 cm-1 1559 cm-1 1650 cm-1 1741 cm-1 1999 cm-1 2017 cm-1
Supporting groups
amide aromatic alkyl_c_h methyl n_h carboxyl ν(coc) c_o_stretching
Support

Evidence supporting the conclusion

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

  1. The FTIR spectrum indicates a complex organic material. Key bands include a prominent ester carbonyl at 1741 cm⁻¹, amide I/II at 1650 and 1559 cm⁻¹, aliphatic C-H stretching at 2920 and 2851 cm⁻¹, C-O stretching absorptions around 1096 and 1156 cm⁻¹, aromatic overtone bands near 1999 and 2017 cm⁻¹, and broad OH/NH stretching above 3300 cm⁻¹. The overall spectral pattern aligns with an organic material possessing amide, ester, and alkyl chains, possibly of biological or polymeric origin. The library search returned dihydroxy-dioxotungsten as the nearest match but the absence of characteristic inorganic W=O and W-O bands and the overwhelming organic character render this identification unsuitable. A broader library consensus points to aromatic / secondary amine compounds, which is consistent with the observed amide and aromatic features.
  2. The direct literature evidence supports the interpretation: the 1741 cm⁻¹ carbonyl assignment is directly linked to a polymer study [4]; the 1559 cm⁻¹ amide II and 1650 cm⁻¹ N-H assignments are verified by independent references [2,8]; and the 2920 cm⁻¹ alkyl C-H stretch is confirmed by multiple sources [6,7].
  3. The library’s top-15 candidate list contains several polymers containing amide and aromatic groups (e.g., poly(acrylic acid) with amide supporting groups), which aligns with the proposed functional group inventory.
  4. The reference interpretation from related literature reinforces the 1096 cm⁻¹ peak assignment to C-O-C ether or polysaccharide C-O stretching, consistent with an oxygen-rich organic matrix.
  5. The band at 1741 cm⁻¹ is attributed to an ester carbonyl (ν(C=O)), supported by the direct assignment in [4] and the presence of this mode in many of the top-15 library candidates such as poly(acrylic acid) and polychloroprene.
  6. Absorptions at 1650 and 1559 cm⁻¹ correspond to amide I (primarily C=O stretch) and amide II (N-H bend coupled with C-N), respectively. The 1650 cm⁻¹ band is assigned to N-H deformation [8], while the 1559 cm⁻¹ peak is explicitly identified as amide II [2]. These bands indicate the presence of secondary amide or proteinaceous components.
  7. The intense pair at 2920 and 2851 cm⁻¹ arises from asymmetric and symmetric aliphatic C-H stretching (ν(CH₂, CH₃)), confirming the existence of alkyl chains of moderate length. This assignment is corroborated by a large body of literature [6,7] and is characteristic of many organic materials.
  8. The strong band at 1096 cm⁻¹ is typically assigned to C-O stretching vibrations of ether, alcohol, or polysaccharide groups. A related report on SPE films assigns a ν(COC) mode at 1097–1098 cm⁻¹, and the peak at 1156 cm⁻¹ is consistent with ester C-O stretching, as noted for polycaprolactone composite materials.
  9. The minor peaks at 1999 and 2017 cm⁻¹ fall in the region of aromatic overtone/combination bands, supporting the presence of an aromatic ring structure. Similar bands have been observed in wheat flour spectra and attributed to aromatic CH overtones [7].
  10. The broad absorption above 3300 cm⁻¹ (3364, 3503, 3523 cm⁻¹) is typical of hydrogen-bonded O-H and N-H stretching, indicating the presence of hydroxyl and/or amine groups, as corroborated by [5] and [11].
  11. Major peak assignments include 1741: Related literature: C=O ester stretching | Direct reference: alkyl c h; amide | Quality: The spectrum edges look truncated or baseline-shifted; 1156: Related literature: Ester C-O stretching | Direct reference: alkyl c h; carbonyl | Quality: The spectrum edges look truncated or baseline-shifted; 1096: Related literature: C-O stretching (ether/alcohol/polysaccharide) | Direct reference: alkyl c h; carbonyl | Quality: The spectrum edges look truncated or baseline-shifted; 2920: Related literature: Alkyl C-H stretching (CH₂) | Direct reference: alkyl c h; carbonyl | Quality: The spectrum edges look truncated or baseline-shifted.
Limitations

Evidence that limits the conclusion

  • The library top hit dihydroxy-dioxotungsten is an inorganic tungsten compound whose characteristic strong bands below 1000 cm⁻¹ (W=O and O-W-O modes) are completely absent in the sample; thus this identification is rejected.
  • Chlorinated PVC and polychloroprene library candidates would require distinct C-Cl bands (600–800 cm⁻¹) and lack the prominent amide features, making them poor matches for the overall spectrum.
  • The low specificity of many band assignments (C-H, C-O, O-H/N-H) precludes a definitive structural conclusion and could also be consistent with other organic mixtures.
  • The exact molecular structure remains unresolved; the sample could be a polymer blend, a natural product such as a peptide or polysaccharide, or a synthetic organic compound with mixed functionalities.
  • The moderate library confidence (76%) and the diverse top-15 list indicate that the spectrum does not closely match any single compound in the database, suggesting a mixture or an unknown substance.
  • The assignment of the 2178 cm⁻¹ band as C-O stretching [3] is tentative, as this region may also contain isocyanate or other triple-bond absorptions; additional data are needed.
Recommendation

Suggested next verification

  • Perform elemental analysis (e.g., XRF or ICP-MS) to check for the presence of tungsten or other metals, which would quickly rule out or confirm the inorganic library hit.
  • Use complementary techniques such as GC-MS after hydrolysis or pyrolysis to identify small molecule building blocks (e.g., fatty acids, amino acids) and further clarify the chemical composition.
  • If the sample is a solid, consider diffuse reflectance or transmission FTIR to verify the ATR spectrum, and employ Raman spectroscopy to probe aromatic and protein backbone signals.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 ★ 1741 0.71 文献支持的分配 1741 cm-1处的谱带被归属为carbonyl[23]。 [23] LLM置信度
2 ★ 1156 0.63 类比文献指派 1156 cm-1处的谱带被归属为Ester C-O stretching[20]。 [20] 总体置信度
3 ★ 1096 0.61 文献支持的分配 1096 cm-1处的谱带被归属为C-O stretching (ether/alcohol/polysaccharide)[16][20]。 [16], [20] LLM置信度
4 ★ 2920 0.55 文献支持的分配 2920 cm-1处的谱带被归属为alkyl C-H[21]。 [21] LLM置信度
5 ★ 2851 0.41 文献支持的分配 2851 cm-1处的谱带被归属为alkyl C-H[22]。 [22] LLM置信度
6 ★ 1461 0.40 文献支持的分配 1461 cm-1处的谱带被归属为CH₂/CH₃ bending deformation[19]。 [19] LLM置信度
7 ★ 1650 0.34 文献支持的分配 1650 cm-1处的谱带被归属为amide[24]。 [24] LLM置信度
8 ★ 1559 0.31 文献支持的分配 1559 cm-1处的谱带被归属为amide[25]。 [25] LLM置信度
9 ★ 3364 0.29 类比文献指派 3364 cm-1处的谱带被归属为OH/NH stretching region[15][18]。 [15], [18] 总体置信度
10 ★ 3503 0.23 类比文献指派 3503 cm-1处的谱带被归属为OH/NH stretching region[15][18]。 [15], [18] 总体置信度
11 ★ 3523 0.20 类比文献指派 3523 cm-1处的谱带被归属为OH/NH stretching region[15][18]。 [15], [18] 总体置信度
12 ★ 1999 0.17 文献支持的分配 1999 cm-1处的谱带被归属为Aromatic overtone/combination bands[17]。 [17] 总体置信度
13 ★ 2017 0.17 文献支持的分配 2017 cm-1处的谱带被归属为Aromatic overtone/combination bands[17]。 [17] 总体置信度
14 ★ 2178 0.14 文献支持的分配 2178 cm-1处的谱带被归属为C-O single bond[3]。 [3] LLM置信度
Literature

References

1474 local KG peak-level literature source(s) kept in the candidate pool; peaks 1096, 1156, 1461, 1559, 1650, 1741; groups aa_units, acetate, acetyl, acetylene.

No. Title DOI Page
[1] Ristova 等 - 2005 - Effect of long-term He-Ne laser light exposure and 10.1088/0268-1242/20/10/004 -
[2] Luo 等 - 2019 - A Mechanism for the Adsorption of 2-(Hexadecanoyla 10.3390/min9010015 -
[3] Liu 等 - 2023 - Evolution of Pyrolysis Characteristics and Gas Com 10.15376/biores.18.1.1699-1713 -
[4] Lee 等 - 2008 - Surface-initiated ring-opening polymerization of p 10.1002/pola.22457 -
[5] James 等 - 2022 - Synthesis and Characterization of Novel Nano-carbo 10.15376/biores.17.3.4452-4469 -
[6] Avanthi 和 Banerjee - 2016 - A strategic laccase mediated lignin degradation of 10.1016/j.indcrop.2016.08.009 -
[7] Arslan 等 - 2020 - FT-IR spectroscopy with chemometrics for rapid det 10.1007/s00003-019-01267-9 -
[8] Arjunan 等 - 2007 - Fourier transform infrared and Raman spectral assi 10.1016/j.saa.2006.09.044 -
[9] AlDayyat 等 - 2021 - Pyrolysis of Solid Waste for Bio-Oil and Char Prod 10.3390/en14133861 -
[10] Al Jedani 等 - 2020 - A de-waxing methodology for scanning probe microsc 10.1039/d0ay00965b -
[11] pdf20231221 cm-1 infrared 第一部分/cordeiro 等 - 1998 - cork suberin as a new source of chemicals. 1. isol.pdf - -
[12] pdf20231221 cm-1 infrared 第一部分/beyazyidirim 等 - 2006 - synthesis and electrochromic properties of conduct.pdf - -
[13] Rauta 等 - 2016 - Enhanced efficacy of clindamycin hydrochloride enc 10.1049/iet-nbt.2015.0021 -
[14] Kavanaugh 等 - 2016 - Human mesenchymal stem cell behavior on segmented 10.1007/s10856-015-5654-5 -
[15] Kert 等 - 2021 - Application of Fragrance Microcapsules onto Cotton 10.3390/coatings11101181 13
[16] Arya 和 Sharma - 2018 - Structural, microstructural and electrochemical pr 10.1007/s11581-017-2364-7 46
[17] Arslan 等 - 2020 - FT-IR spectroscopy with chemometrics for rapid det 10.1007/s00003-019-01267-9 6
[18] Ch'ng 等 - 2016 - Vasorelaxation Study and Tri-Step Infrared Spectro 10.3831/KPI.2016.19.016 5
[19] Oniszczuk 等 - 2019 - Impact of storage temperature and time on Moldavia 10.1515/chem-2019-0080 6
[20] Martin-Ramos 等 - 2017 - An Analysis of the Similarities in the ATR-FTIR Sp - 14
[21] Zhu 等 - 2005 - Characterization of organic phases in the interlay - 12
[22] Santos 等 - 2023 - Forest by-Product Valorization Pilot-Scale Pinus 10.3390/f14050895 7
[23] Kumar 和 Sidharth - 2018 - Some Studies on use of ternary blends of diesel, b 10.1080/15567036.2018.1486902 5
[24] Zawar 等 - 2016 - CO2 capture using limestone for cultivation of the 10.1007/s10811-012-9801-9 37
[25] Casimiro 等 - 2021 - ChitosanPVA Based Membranes Processed by Gamma Ra 10.3390/membranes11080561 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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