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oxygen- and nitrogen-containing aromatic carbonyl compound

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Resulta Blg.: 20250529001556821438356 May-ari: publicuser Mga Komento: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20250529001556821438356 Date: 2025-05-28 18:47:47 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
Reference candidates load with this Top-15 workbench.

Based on the library matches and evidence above.

Conclusion

oxygen- and nitrogen-containing aromatic carbonyl compound

General assessment
-
#47816 Initial rank 1 Current rank 1 Library lead match 0.0%
Conclusion
  1. The sample contains several characteristic heteroatom-containing bands, especially the broad 3237-3389 cm-1 region and the strong 1029-1280 cm-1 fingerprint region.
  2. Multiple carbonyl-region absorptions at 1722, 1678, and 1640 cm-1 support an oxygen-containing carbonyl functionality rather than a simple hydrocarbon.
  3. Aromatic-region bands at 3032, 3088, 1577, and 1496 cm-1 support an aromatic or conjugated ring-containing material.
Main limitation

The library match quality is effectively absent: the top candidate and all other listed candidates have similarity values of 0.000.

Evidence & interpretation
Evidence

Key evidence

Nangungunang tugma sa library
barium(+2) cation; trifluoromethanesulfonate #47816 | match 0.0%
Direksyon ng materyal
oxygen- and nitrogen-containing aromatic carbonyl compound The library top hit is barium(+2) cation; trifluoromethanesulfonate, but that assignment is not supported strongly enough to make a material-level identification. The measured spectrum is better described, conservatively, as an oxygen- and nitrogen-containing aromatic carbonyl compound. This broader direction is supported by N-H/O-H stretching bands in the 3237-3389 cm-1 region, aromatic C-H near 3032-3088 cm-1, strong carbonyl absorption at 1722, 1678, and 1640 cm-1, aromatic-ring bands at 1577 and 1496 cm-1, and multiple strong C-O/C-N fingerprint features from about 1029 to 1280 cm-1. The retrieval itself is very weak, with all listed library similarities at 0.000 and no direct or related literature evidence narrowing the assignment further.
Support

Evidence supporting the conclusion

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

  1. The sample contains several characteristic heteroatom-containing bands, especially the broad 3237-3389 cm-1 region and the strong 1029-1280 cm-1 fingerprint region.
  2. Multiple carbonyl-region absorptions at 1722, 1678, and 1640 cm-1 support an oxygen-containing carbonyl functionality rather than a simple hydrocarbon.
  3. Aromatic-region bands at 3032, 3088, 1577, and 1496 cm-1 support an aromatic or conjugated ring-containing material.
  4. The Top-15 library pattern includes many oxygen- and nitrogen-containing aromatic candidates, which is broadly consistent with the observed carbonyl, aromatic, and heteroatom-rich spectrum.
  5. Bands at 3237, 3318, and 3389 cm-1 support hydrogen-bonded N-H and/or O-H functionality.
  6. Bands at 3032 and 3088 cm-1 are consistent with aromatic or unsaturated C-H stretching.
  7. The set of absorptions at 1722, 1678, and 1640 cm-1 indicates one or more carbonyl-containing groups, possibly in conjugated or multiple chemical environments.
  8. Peaks at 1577 and 1496 cm-1 are consistent with an aromatic ring system and/or conjugated unsaturation.
  9. The dense fingerprint pattern at 1029, 1076, 1142, 1174, 1204, 1253, and 1280 cm-1 supports multiple C-O and/or C-N single-bond vibrations.
  10. Out-of-plane bands at 741, 780, 843, 863, 902, 918, 955, and 996 cm-1 are compatible with a substituted aromatic or heteroaromatic framework.
Limitations

Evidence that limits the conclusion

  • The library match quality is effectively absent: the top candidate and all other listed candidates have similarity values of 0.000.
  • The Top-15 candidates are chemically diverse, so they do not support a narrow single-compound conclusion.
  • The observed spectrum shows substantial N-H/O-H and carbonyl complexity, which makes a specific salt assignment unsafe without stronger corroboration.
  • The current evidence does not distinguish confidently between amide, imide, ester, carboxylic acid, or other conjugated carbonyl subclasses.
  • The N-H/O-H region is present but not specific enough to determine whether the sample contains amine, amide, hydroxyl, or hydrogen-bonded mixtures.
  • Without stronger library agreement or literature confirmation, the exact identity and whether the sample is a discrete compound, salt, or formulated mixture remain uncertain.
Recommendation

Suggested next verification

  • Re-run FTIR with improved background subtraction and confirm whether the 3237-3389 cm-1 region is broad O-H absorption or sharper N-H stretching.
  • Compare the sample against targeted references for aromatic amides, imides, esters, and sulfonyl-containing aromatic compounds, focusing on the 1722/1678/1640 cm-1 carbonyl pattern and the 1029-1280 cm-1 fingerprint region.
  • Acquire complementary Raman, MS, or NMR data to determine whether the sample is a single aromatic heteroatom-containing compound or a mixture/salt.
  • If triflate or other fluorinated sulfonate salts are suspected, verify independently by checking for fluorine-containing signatures using another method such as elemental analysis, XPS, or 19F NMR.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 1280 1.00 - - - -
2 · 1204 0.96 - - - -
3 · 1577 0.89 - - - -
4 · 1076 0.83 - - - -
5 · 1142 0.80 - - - -
6 · 1451 0.80 - - - -
7 · 1496 0.76 - - - -
8 · 1375 0.74 - - - -
9 · 1354 0.74 - - - -
10 · 1174 0.71 - - - -
11 · 1396 0.71 - - - -
12 · 1640 0.67 - - - -
13 · 1029 0.66 - - - -
14 · 996 0.62 - - - -
15 · 955 0.58 - - - -
16 · 1253 0.57 - - - -
17 · 918 0.55 - - - -
18 · 1678 0.54 - - - -
19 · 780 0.51 - - - -
20 · 1722 0.49 - - - -
21 · 863 0.49 - - - -
22 · 902 0.45 - - - -
23 · 843 0.40 - - - -
24 · 3389 0.40 - - - -
25 · 741 0.40 - - - -
26 · 3237 0.29 - - - -
27 · 3318 0.26 - - - -
28 · 3088 0.20 - - - -
29 · 3032 0.19 - - - -
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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