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aliphatic hydrocarbon-type material with possible halogen substitution

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N° de résultat: 20250617164600685634912 Propriétaire: publicuser Commentaires: 1
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20250617164600685634912 Date: 2025-06-20 01:51:42 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 hydrocarbon-type material with possible halogen substitution

General assessment
-
#232 Initial rank 1 Current rank 1 Library lead match 0.0%
Conclusion
  1. Strong aliphatic C-H stretching envelope at 2835, 2857, 2878, 2889, 2904, 2913, 2925, 2941, 2950, and 2972 cm⁻¹ supports saturated hydrocarbon content.
  2. C-H deformation bands at 1469, 1442, and 1368 cm⁻¹ support alkyl groups.
  3. Bands at 712 and 729 cm⁻¹ support methylene-rich or chain-like hydrocarbon character.
Main limitation

The leading library candidate 2-Bromoheptane is not strongly supported because the reported similarity is 0.000.

Evidence & interpretation
Evidence

Key evidence

Correspondance principale de la bibliothèque
2-Bromoheptane #232 | match 0.0%
Direction du matériau
aliphatic hydrocarbon-type material with possible halogen substitution The ordinary FTIR search does not support a firm compound-level identification for this sample. Although the nearest library entry is 2-Bromoheptane, all listed library similarities are 0.000 and no direct or related literature evidence narrows the assignment. The observed spectrum is more safely described as an aliphatic hydrocarbon-type material, dominated by strong C-H stretching and bending bands, with a possible contribution from halogen substitution because of low-wavenumber bands near 660-769 cm⁻¹. However, those low-wavenumber features are not sufficient on their own to confirm a specific bromoalkane.
Support

Evidence supporting the conclusion

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

  1. Strong aliphatic C-H stretching envelope at 2835, 2857, 2878, 2889, 2904, 2913, 2925, 2941, 2950, and 2972 cm⁻¹ supports saturated hydrocarbon content.
  2. C-H deformation bands at 1469, 1442, and 1368 cm⁻¹ support alkyl groups.
  3. Bands at 712 and 729 cm⁻¹ support methylene-rich or chain-like hydrocarbon character.
  4. Bands below 800 cm⁻¹ leave open the possibility of halogenated aliphatic material.
  5. The strongest chemically coherent pattern in the sample is aliphatic C-H absorption: multiple bands at 2835-2972 cm⁻¹ together with bending features at 1469, 1442, and 1368 cm⁻¹ are consistent with saturated alkyl groups.
  6. Bands at 712 and 729 cm⁻¹ are compatible with long-chain or methylene-rich hydrocarbon character.
  7. Low-wavenumber bands at 660, 675, 749, and 769 cm⁻¹ could be consistent with heavy-atom substitution such as C-Br or other skeletal/out-of-plane modes, but they are not uniquely identifying.
  8. A weak feature near 1645 cm⁻¹ and higher-wavenumber bands near 3170-3178 cm⁻¹ do not provide a clear, internally consistent match to the top library hit 2-Bromoheptane.
  9. The Top-15 library list is chemically heterogeneous, including alcohols, acids, amines, olefins, sulfur compounds, and a copolymer, so it does not provide a stable common-material direction beyond a very broad small-molecule/organic pattern.
Limitations

Evidence that limits the conclusion

  • The leading library candidate 2-Bromoheptane is not strongly supported because the reported similarity is 0.000.
  • The top library candidates do not converge on one chemical class, which limits confidence in any narrow identification.
  • Features near 1645 and 3170-3178 cm⁻¹ are not well explained by a simple saturated bromoalkane alone.
  • The low-wavenumber bands are not sufficient to confirm bromine substitution versus other fingerprint-region causes.
  • The current evidence cannot distinguish reliably between a simple alkane, a halogenated alkane, or a mixture containing an aliphatic hydrocarbon component.
  • Because no literature-backed reference match was recovered, the material direction must remain broad.
Recommendation

Suggested next verification

  • Verify halogen content with complementary elemental analysis such as XRF, EDS, or combustion/ion chromatography if bromine or chlorine is specifically suspected.
  • Collect a higher-quality FTIR spectrum with good baseline control and sample preparation focused on the fingerprint region below 800 cm⁻¹, where halogen-related bands would be most informative.
  • Use GC-MS if the sample is volatile or solvent-extractable, since a small halogenated alkane such as 2-Bromoheptane would be much more securely tested by mass spectrometry than by this FTIR match alone.
  • If the sample may be a mixture, separate volatile and nonvolatile fractions before re-running FTIR or GC-MS.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 1442 1.00 - - - -
2 · 2835 0.98 - - - -
3 · 1469 0.88 - - - -
4 · 1368 0.83 - - - -
5 · 2950 0.80 - - - -
6 · 2857 0.78 - - - -
7 · 2941 0.68 - - - -
8 · 2904 0.65 - - - -
9 · 2972 0.61 - - - -
10 · 2925 0.59 - - - -
11 · 2913 0.57 - - - -
12 · 2878 0.55 - - - -
13 · 2889 0.54 - - - -
14 · 712 0.35 - - - -
15 · 729 0.24 - - - -
16 · 982 0.20 - - - -
17 · 749 0.19 - - - -
18 · 1150 0.19 - - - -
19 · 675 0.18 - - - -
20 · 1002 0.18 - - - -
21 · 2673 0.17 - - - -
22 · 1021 0.17 - - - -
23 · 1645 0.17 - - - -
24 · 1047 0.15 - - - -
25 · 1067 0.14 - - - -
26 · 1079 0.14 - - - -
27 · 769 0.14 - - - -
28 · 660 0.13 - - - -
29 · 3004 0.13 - - - -
30 · 3170 0.13 - - - -
31 · 3178 0.13 - - - -
32 · 1295 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
Discussion

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  • 20 Jui '25

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