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СТРАНИЦА РЕЗУЛЬТАТОВ

aromatic hydrocarbon material with possible alkyl-substituted benzene character and fingerprint-region C-O/C-N contributions

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№ результата: 20250630162031967439386 Владелец: publicuser Комментарии: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20250630162031967439386 Date: 2025-06-30 08:39:18 Reported by: FTIR.fun Contact: [email protected]

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Top15

Similarity-ranked Top-15 library comparison

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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 hydrocarbon material with possible alkyl-substituted benzene character and fingerprint-region C-O/C-N contributions

General assessment
-
#236 Initial rank 1 Current rank 1 Library lead match 0.0%
Conclusion
  1. Aromatic C-H and ring bands are supported by peaks at 3025, 1604, 1515, and 1495 cm-1.
  2. Aliphatic content is supported by the 2964 cm-1 C-H stretch and deformation bands at 1454 and 1429 cm-1.
  3. The cluster of low-wavenumber aromatic bands suggests substituted phenyl ring chemistry rather than a simple aliphatic material.
Main limitation

All reported library similarities are 0.000, so the retrieved top candidate is not a meaningful spectral match.

Evidence & interpretation
Evidence

Key evidence

Основное совпадение из библиотеки
N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine; 2-hydroxypropane-1,2,3-tricarboxylic acid #236 | match 0.0%
Направление материала
aromatic hydrocarbon material with possible alkyl-substituted benzene character and fingerprint-region C-O/C-N contributions The ordinary FTIR evidence does not support a reliable compound-specific assignment. The spectrum is more safely described as an aromatic organic material, likely containing phenyl ring substitution and aliphatic C-H groups, with additional fingerprint-region bands that may reflect C-O and/or C-N single-bond functionality. Because the library search is uniformly low-confidence and no direct or related literature evidence narrows the result, the leading library name should be treated only as the nearest stored match rather than an identification of the sample.
Support

Evidence supporting the conclusion

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

  1. Aromatic C-H and ring bands are supported by peaks at 3025, 1604, 1515, and 1495 cm-1.
  2. Aliphatic content is supported by the 2964 cm-1 C-H stretch and deformation bands at 1454 and 1429 cm-1.
  3. The cluster of low-wavenumber aromatic bands suggests substituted phenyl ring chemistry rather than a simple aliphatic material.
  4. Common chemistry across several leading library candidates is the presence of phenyl/aromatic motifs, which is consistent with the observed spectrum.
  5. Bands near 3025 cm-1 and 1604, 1515, 1495 cm-1 are consistent with an aromatic ring environment.
  6. Bands near 2964 cm-1 and 1454-1429 cm-1 support aliphatic C-H stretching and deformation alongside the aromatic features.
  7. Multiple out-of-plane bands at 844, 795, 768, 741, 728, and 691 cm-1 are consistent with substituted benzene-type ring vibrations.
  8. Fingerprint absorptions at 1260, 1133, and 1027 cm-1 indicate additional single-bond heteroatom or ring-substitution contributions, but they are not specific enough here to distinguish alcohol, ether, or amine-related structures.
  9. The Top-15 library pattern includes several aromatic candidates, including phenyl-containing small molecules and phenyl-containing polymers, which broadly supports an aromatic organic direction but not a unique substance.
Limitations

Evidence that limits the conclusion

  • All reported library similarities are 0.000, so the retrieved top candidate is not a meaningful spectral match.
  • No supporting groups were reported for the top candidates, limiting confidence in any narrow library-based assignment.
  • The observed spectrum does not provide clear, sample-specific support for the full mixed salt/amine-acid identity of the top library entry.
  • The fingerprint-region bands at 1260, 1133, and 1027 cm-1 are too nonspecific to confirm whether the heteroatom contribution is mainly C-O, C-N, or another substituted aromatic feature.
  • The substitution pattern on the aromatic ring(s) cannot be determined confidently from the present evidence alone.
  • It remains uncertain whether the sample is a discrete small molecule, a mixture, or an aromatic polymer/additive-bearing material.
Recommendation

Suggested next verification

  • Verify whether the sample contains oxygenated functionality by checking for a clear O-H or carbonyl band in a repeat FTIR run collected with improved baseline and full-range coverage.
  • Compare against targeted reference spectra for alkyl-substituted benzenes, aromatic alcohols/ethers, and aromatic amines rather than relying on the current global top hit.
  • Use complementary GC-MS or LC-MS if the sample is extractable, to determine whether it is a single aromatic compound or a mixture.
  • If polymer or coating origin is suspected, collect ATR-FTIR from multiple spots and compare with known styrenic and phenyl-containing material references.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 691 1.00 - - - -
2 · 728 0.97 - - - -
3 · 1027 0.76 - - - -
4 · 741 0.74 - - - -
5 · 768 0.66 - - - -
6 · 795 0.62 - - - -
7 · 1133 0.60 - - - -
8 · 844 0.31 - - - -
9 · 1260 0.26 - - - -
10 · 1495 0.23 - - - -
11 · 1454 0.17 - - - -
12 · 1429 0.16 - - - -
13 · 2964 0.12 - - - -
14 · 3025 0.12 - - - -
15 · 1515 0.11 - - - -
16 · 1604 0.10 - - - -
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): [(650, 4000)]

Raw spectrum without baseline correction or other processing:

Sample spectrum image
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