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aromatic carbonyl-containing organic material, possibly with additional C-O functionality

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结果编号: 20250711131345830504870 所有者: publicuser 评论: 1
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20250711131345830504870 Date: 2025-07-12 14:00:58 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
Reference candidates load with this Top-15 workbench.

Based on the library matches and evidence above.

Conclusion

aromatic carbonyl-containing organic material, possibly with additional C-O functionality

General assessment
-
#117 Initial rank 1 Current rank 1 Library lead match 0.0%
Conclusion
  1. Observed bands support an aromatic, carbonyl-containing organic sample.
  2. The 1064-1305 cm-1 cluster supports oxygenated functionality such as ester-, ether-, or carbonate-like C-O stretching.
  3. Out-of-plane aromatic-region bands near 773 and 820 cm-1 support a substituted aromatic ring pattern.
Main limitation

The leading library hit has zero reported similarity, which is not sufficient to confirm 2-methyl-3-oxo-3-phenylpropanenitrile as the sample identity.

Evidence & interpretation
Evidence

Key evidence

库主匹配
2-methyl-3-oxo-3-phenylpropanenitrile #117 | match 0.0%
材料方向
aromatic carbonyl-containing organic material, possibly with additional C-O functionality The FTIR search does not support a firm compound-level identification for this sample. The nearest library entry is 2-methyl-3-oxo-3-phenylpropanenitrile, but the match confidence is effectively absent, so that name should be treated only as the top library hit rather than a confirmed assignment. The observed spectrum is more safely described as an aromatic organic material containing a strong carbonyl band, with additional fingerprint-region bands consistent with C-O-containing functionality and substituted aromatic ring vibrations.
Support

Evidence supporting the conclusion

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

  1. The FTIR search does not support a firm compound-level identification for this sample. The nearest library entry is 2-methyl-3-oxo-3-phenylpropanenitrile, but the match confidence is effectively absent, S-O that name should be treated only as the top library hit rather than a confirmed assignment. The observed spectrum is more safely described as an aromatic organic material containing a strong carbonyl band, with additional fingerprint-region bands consistent with C-O-containing functionality and substituted aromatic ring vibrations.
  2. Observed bands support an aromatic, carbonyl-containing organic sample.
  3. The 1064-1305 cm-1 cluster supports oxygenated functionality such as ester-, ether-, or carbonate-like C-O stretching.
  4. Out-of-plane aromatic-region bands near 773 and 820 cm-1 support a substituted aromatic ring pattern.
  5. A strong absorption at 1724 cm-1 with a nearby band at 1698 cm-1 indicates carbonyl-containing chemistry and may reflect either more than one carbonyl environment or band splitting/conjugation effects.
  6. Bands at 1506 and 1525 cm-1 support an aromatic ring or other conjugated unsaturated structure.
  7. The fingerprint-region absorptions at 1064, 1159, 1211, and 1305 cm-1 are consistent with C-O-related stretching in an oxygenated organic material.
  8. Bands at 773 and 820 cm-1 are compatible with substituted aromatic C-H out-of-plane bending.
  9. The Top-15 library pattern is chemically mixed and includes nitrile, fluorinated acid, sulfonate salt, polycarbonate, esters, phenol, aldehyde, and other oxygenated organics, S-O it does not provide a coherent narrow material assignment.
Limitations

Evidence that limits the conclusion

  • The leading library hit has zero reported similarity, which is not sufficient to confirm 2-methyl-3-oxo-3-phenylpropanenitrile as the sample identity.
  • No clear nitrile-supporting band is present near the expected 2210-2260 cm-1 region, which limits support for the specific top library candidate.
  • The Top-15 library candidates do not share a single consistent chemistry, which weakens direction based on retrieval alone.
  • It remains unclear whether the carbonyl feature is best explained by an ester, ketone, aldehyde, carbonate, or a mixture of oxygenated components.
  • The current evidence does not establish whether the sample is a discrete small molecule, an additive, or part of a polymeric/oligomeric material.
  • Potential nitrile, sulfonate, halogenated, or fluorinated interpretations are not supported strongly enough by the reported peak list.
Recommendation

Suggested next verification

  • Inspect the full spectrum, especially 3600-2500 cm-1 and 2300-2100 cm-1, to check for O-H and nitrile bands that would strongly refine the assignment.
  • Compare the sample directly against reference spectra for aromatic esters, aromatic ketones, and aromatic carbonate-containing materials, since these are more consistent with the observed carbonyl and C-O pattern than the nominal top hit alone.
  • If available, run complementary GC-MS or LC-MS for a small-molecule sample, or Raman/ATR-FTIR comparison against known polymer/additive standards if the sample is from a formulated material.
  • Verify whether the paired 1724/1698 cm-1 feature persists across repeat measurements; if S-O, consider the possibility of multiple components or conjugated carbonyl environments.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 1211 1.00 - - - -
2 · 1159 0.33 - - - -
3 · 1724 0.30 - - - -
4 · 1698 0.30 - - - -
5 · 1064 0.25 - - - -
6 · 1525 0.18 - - - -
7 · 1506 0.17 - - - -
8 · 820 0.12 - - - -
9 · 1305 0.11 - - - -
10 · 773 0.11 - - - -
11 · 1408 0.11 - - - -
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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Admin  来自 : Seattle, United States
  • 12 七月 '25

The above shows the FTIR analysis results of a pdf file uploaded by a user from Brazil . The original image is displayed below.1.png CSV file :tem.csv

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