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REZULTATŲ PUSLAPIS

aliphatic carbonyl-containing organic material, possibly a cyclic ketone

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Rezultato Nr.: 20250513230938656854422 Savininkas: publicuser Komentarai: 1
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20250513230938656854422 Date: 2025-05-14 06:52:11 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

aliphatic carbonyl-containing organic material, possibly a cyclic ketone

General assessment
-
#7607 Initial rank 1 Current rank 1 Library lead match 0.0%
Conclusion
  1. 1699 cm-1 supports the presence of a carbonyl absorption compatible with a ketone-type functionality.
  2. 2934 and 2863 cm-1 support aliphatic C-H stretching.
  3. 1452 cm-1 is consistent with CH2/CH3 deformation in an aliphatic framework.
Main limitation

The leading candidate Cycloheptanone is not securely established because the reported library similarity is 0.000.

Evidence & interpretation
Evidence

Key evidence

Bibliotekos pagrindinis atitikmuo
Cycloheptanone #7607 | match 0.0%
Medžiagos kryptis
aliphatic carbonyl-containing organic material, possibly a cyclic ketone The ordinary FTIR evidence supports an aliphatic carbonyl-containing organic material, with the strongest narrow inference being a ketone-like compound and possibly a cyclic ketone. The library top hit is Cycloheptanone, but the match strength is effectively absent and no direct reference or related-literature evidence independently confirms that specific assignment. The observed 1699 cm-1 band is consistent with a ketone-type C=O absorption, while 2934 and 2863 cm-1 support aliphatic C-H stretching. Bands at 1452, 1338, 1244, 1158, 936, 851 cm-1 are compatible with fingerprint-region skeletal and C-H deformation modes, but they do not uniquely identify Cycloheptanone.
Support

Evidence supporting the conclusion

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

  1. The ordinary FTIR evidence supports an aliphatic carbonyl-containing organic material, with the strongest narrow inference being a ketone-like compound and possibly a cyclic ketone. The library top hit is Cycloheptanone, but the match strength is effectively absent and no direct reference or related-literature evidence independently confirms that specific assignment. The observed 1699 cm-1 band is consistent with a ketone-type C=O absorption, while 2934 and 2863 cm-1 support aliphatic C-H stretching. Bands at 1452, 1338, 1244, 1158, 936, 851 cm-1 are compatible with fingerprint-region skeletal and C-H deformation modes, but they do not uniquely identify Cycloheptanone.
  2. 1699 cm-1 supports the presence of a carbonyl absorption compatible with a ketone-type functionality.
  3. 1452 cm-1 is consistent with CH2/CH3 deformation in an aliphatic framework.
  4. The leading library candidates are dominated by carbonyl-containing ring compounds, which is broadly consistent with the observed carbonyl band.
  5. A strong band at 1699 cm-1 is the main identifying feature and is consistent with a carbonyl group in a ketone-like environment.
  6. Bands at 2934 and 2863 cm-1 support aliphatic sp3 C-H stretching rather than an aromatic-dominated material.
  7. The fingerprint-region peaks at 1452, 1338, 1244, 1158, 936, and 851 cm-1 are consistent with an aliphatic oxygen-containing organic compound but are not sufficiently distinctive for a firm single-compound call.
  8. The Top-15 library pattern contains several carbonyl-bearing ring systems and diketone/imide-like structures, so the common retrieval theme is carbonyl-containing cyclic or aliphatic organics rather than a uniquely supported single substance.
  9. Because the top library similarities are all 0.000 and the external reference evidence is unavailable, the result should be treated as a chemically broad direction rather than a confirmed identity.
Limitations

Evidence that limits the conclusion

  • The leading candidate Cycloheptanone is not securely established because the reported library similarity is 0.000.
  • The broader Top-15 candidate list is chemically mixed and includes structures requiring nitrogen- or multiple-carbonyl-containing motifs that are not directly supported by the observed peak list.
  • The observed spectrum does not show enough uniquely distinguishing bands to separate a simple cyclic ketone from other aliphatic carbonyl-containing organics.
  • The current evidence supports a carbonyl-containing aliphatic organic material, but not a firm single-compound identification.
  • A cyclic ketone remains plausible, yet other non-aromatic ketones or related carbonyl compounds could also fit the limited peak set.
  • The fingerprint-region pattern is too sparse here to verify ring size or exclude alternative ketone-containing structures.
Recommendation

Suggested next verification

  • Recollect the FTIR spectrum at higher signal quality and confirm the carbonyl band shape and exact position near 1700 cm-1.
  • Check specifically for any weak O-H or N-H stretching bands above 3000 cm-1 to rule in or out alcohol- or amide/imide-containing alternatives suggested by some library candidates.
  • Compare the sample against an authentic Cycloheptanone reference spectrum, focusing on the full fingerprint region rather than the carbonyl band alone.
  • If confirmation is needed, use GC-MS or LC-MS to test whether the sample is a low-molecular-weight ketone such as Cycloheptanone versus another aliphatic carbonyl compound.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 1699 1.00 - - - -
2 · 2934 0.82 - - - -
3 · 2863 0.43 - - - -
4 · 1452 0.31 - - - -
5 · 1338 0.25 - - - -
6 · 1158 0.23 - - - -
7 · 936 0.20 - - - -
8 · 851 0.19 - - - -
9 · 1244 0.16 - - - -
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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