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Nitroaromatic carbonyl compound

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Result No.: test1opt1 Owner: to_review Comments: 0
FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: test1opt1 Date: 2026-06-17 16:21:16 Reported by: FTIR.fun Contact: [email protected]

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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

Nitroaromatic carbonyl compound

Moderate confidence
Conclusion
  1. reference library comparison lists 1‑(4‑nitrophenyl)pyrrole‑2,5‑dione as the top match (similarity 0.66) and places numerous nitroaromatic entries (4‑nitrobenzaldehyde, 2,4‑dinitrobenzoic acid, etc.) among the best candidates.
  2. Related‑literature evidence [4] directly links the 1739 cm⁻¹ feature to carbonyl/carboxyl/keto groups, while [3] associates 688, 830 and 861 cm⁻¹ with clay signatures.
  3. The 1724 cm⁻¹ and 1740 cm⁻¹ doublet is characteristic of imide or symmetrically split carbonyl groups, supported by literature attributing the 1739 cm⁻¹ band to carboxyl/carbonyl/keto groups [4].
Evidence & interpretation
Evidence

Key evidence

Library lead candidate
1-(4-nitrophenyl)pyrrole-2,5-dione #11132
Limitations

Evidence that limits the conclusion

  • The library direction label “aromatic / sulfate” is not fully supported by the retrieved references; no convincing S–O or S=O band is present in the sample spectrum, and the Top‑15 candidates are overwhelmingly nitro‑ rather than sulfate‑bearing.
  • The precise nature of the carbonyl (imide, ketone, or acid) and the substitution pattern of the nitroaromatic ring cannot be firmly determined from the current evidence.
  • The low‑frequency bands suggestive of clay minerals are not explained by the organic library candidates; a mixed organic–inorganic sample cannot be ruled out.
Recommendation

Suggested next verification

  • Correlate the 1351/1550 cm⁻¹ pair with Raman spectroscopy to confirm the −NO₂ assignment and distinguish it from possible sulfate contributions.
  • Obtain elemental analysis or high‑resolution mass spectrometry to verify the presence of nitrogen and the molecular formula typical of the top library hits.
  • If the sample is a solid mixture, perform solvent extraction or thermal desorption‑FTIR to isolate the organic component and re‑examine the residue for inorganic content.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

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Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 1724 1.00 - - - -
2 ★ 1351 0.69 Literature-supported assignment The band at 1351 cm-1 is assigned to nitro. [1] Moderate confidence
3 · 1550 0.34 - - - -
4 · 1199 0.32 - - - -
5 · 747 0.31 - - - -
6 · 861 0.24 - - - -
7 · 830 0.23 - - - -
8 · 724 0.23 - - - -
9 · 1613 0.18 - - - -
10 · 1335 0.12 - - - -
11 · 1117 0.08 - - - -
12 · 1021 0.08 - - - -
13 · 1296 0.07 - - - -
14 · 688 0.07 - - - -
15 ★ 2841 0.06 Literature-supported assignment The band at 2841 cm-1 is assigned to acetate. [2] Low confidence
16 · 2778 0.05 - - - -
17 · 3088 0.05 - - - -
18 · 517 0.04 - - - -
19 · 545 0.04 - - - -
20 ★ 1740 0.04 Literature-supported assignment The band at 1740 cm-1 is assigned to carbonyl (C=O) vibration. [5] Moderate confidence
Literature

References

No. Title DOI Page
[1] Selective hydrogenation of nitrostyrene to aminostyrene over Pt/TiO2 catalysts : Effects of pressurized carbon dioxide and catalyst preparation conditions 10.1016/j.supflu.2011.02.016 -
[2] Terrile 等 - 2016 - Chemometric Analysis of UV Characteristic Profile 10.5935/0103-5053.20160022 -
[3] Zviagina 等 - 2020 - Distinguishing Features and Identification Criteri 10.3390/min10020153 9
[4] Hornemann 等 - 2017 - A pilot study on fingerprinting Leishmania species 10.1007/s00216-017-0655-5 8
[5] Peris 等 - 2023 - Roadmap for Postnatal Brain Maturation Changes in 10.1021/acschemneuro.3c00237 1
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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): [(400, 4000)]

Raw spectrum without baseline correction or other processing:

Sample spectrum image
Discussion

Comments and follow-up evidence

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