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RESULT PAGE

ester-containing organic material, possibly with an aromatic component

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Result No.: 20250617111632869417860 Owner: publicuser Comments: 0
FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20250617111632869417860 Date: 2025-06-17 09:18:08 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

ester-containing organic material, possibly with an aromatic component

General assessment
-
#467 Initial rank 1 Current rank 1 Library lead match 0.0%
Conclusion
  1. 1711 cm⁻¹ supports a carbonyl-containing material.
  2. 1268, 1247, 1100, and 1017 cm⁻¹ support ester-like C–O stretching.
  3. 2918 and 2850 cm⁻¹ support aliphatic C–H groups.
Main limitation

The reference library comparison is not discriminating: all reported candidate similarities are 0.000, so the named top hit is not strongly supported as a unique match.

Evidence & interpretation
Evidence

Key evidence

Library lead candidate
diethyl benzene-1,4-dicarboxylate #467 | match 0.0%
Material direction
ester-containing organic material, possibly with an aromatic component The FTIR pattern supports an ester-containing organic material and is compatible with, but does not securely identify, an aromatic ester. The strongest sample evidence is the prominent carbonyl band at 1711 cm⁻¹ together with multiple C–O stretching bands near 1268, 1247, 1100, and 1017 cm⁻¹, plus aliphatic C–H stretching at 2918 and 2850 cm⁻¹. Several top library candidates also contain ester and/or aromatic motifs, but the retrieval itself is very weak because all listed similarities are 0.000 and no direct or related literature evidence narrows the assignment further. The current evidence therefore supports a broadened ester-based material direction rather than a firm identification as the named library hit.
Support

Evidence supporting the conclusion

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

  1. 1711 cm⁻¹ supports a carbonyl-containing material.
  2. 1268, 1247, 1100, and 1017 cm⁻¹ support ester-like C–O stretching.
  3. 2918 and 2850 cm⁻¹ support aliphatic C–H groups.
  4. The leading library name, diethyl benzene-1,4-dicarboxylate, and other candidates such as pentyl benzoate are at least chemically consistent with an ester-containing spectrum.
  5. A strong band at 1711 cm⁻¹ is characteristic of a carbonyl group and is consistent with an ester-type C=O absorption.
  6. Bands at 1268, 1247, 1100, and 1017 cm⁻¹ support C–O stretching expected for ester-containing compounds.
  7. Bands at 2918 and 2850 cm⁻¹ indicate aliphatic C–H stretching, consistent with alkyl substituents or alkyl ester groups.
  8. Lower-wavenumber features at 873, 725, and 666 cm⁻¹ are compatible with substituted hydrocarbon or aromatic out-of-plane bending, but they are not sufficient on their own to define a specific ring substitution pattern.
  9. The Top-15 library pattern includes several ester- and aryl-containing molecules, which is broadly consistent with the observed carbonyl and C–O bands, but the candidate set is chemically mixed and does not provide a reliable narrow match.
Limitations

Evidence that limits the conclusion

  • The reference library comparison is not discriminating: all reported candidate similarities are 0.000, so the named top hit is not strongly supported as a unique match.
  • The candidate list contains chemically diverse structures, including sulfur-containing, halogenated, ketone, alcohol, and polymer entries, which limits confidence in any single narrow assignment.
  • The present peak list supports an ester-containing material, but it does not securely distinguish between an aliphatic ester, an aromatic ester, or a mixture containing ester functionality.
  • Possible aromatic participation is suggested by the lower-frequency fingerprint features and by the general library pattern, but this remains an inference rather than a direct confirmation.
  • A firm assignment to diethyl benzene-1,4-dicarboxylate is not justified from the current evidence packet alone.
Recommendation

Suggested next verification

  • Verify whether aromatic ring stretching bands are present in the original spectrum near about 1600-1500 cm⁻¹; clear aromatic bands would strengthen an aromatic ester direction.
  • Inspect the full spectrum for additional ester-characteristic intensity relationships, especially the relative strength and shape of the 1268-1017 cm⁻¹ C–O region.
  • Check for any broad O–H or N–H absorption above 3000 cm⁻¹ in the raw spectrum; their absence would better support a simple ester assignment.
  • If sample amount permits, confirm composition with GC-MS or LC-MS to determine whether the material is a discrete ester such as the library candidate or a more complex mixture.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 725 1.00 - - - -
2 · 1100 0.74 - - - -
3 · 1711 0.66 - - - -
4 · 1268 0.61 - - - -
5 · 1017 0.57 - - - -
6 · 1247 0.54 - - - -
7 · 666 0.31 - - - -
8 · 934 0.31 - - - -
9 · 873 0.28 - - - -
10 · 1396 0.20 - - - -
11 · 2918 0.16 - - - -
12 · 1446 0.15 - - - -
13 · 1344 0.15 - - - -
14 · 2850 0.14 - - - -
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
Discussion

Comments and follow-up evidence

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