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low-confidence oxygenated aliphatic material, possibly a simple alcohol or alcohol-containing mixture

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结果编号: 20250422230458249421970 所有者: publicuser 评论: 1
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20250422230458249421970 Date: 2025-04-22 22:36:17 Reported by: FTIR.fun Contact: [email protected]

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Top15

Similarity-ranked Top-15 library comparison

Choose matching result groups:
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

low-confidence oxygenated aliphatic material, possibly a simple alcohol or alcohol-containing mixture

General assessment
-
#52315 Initial rank 1 Current rank 1 Library lead match 0.0%
Conclusion
  1. 3363 cm-1 supports the presence of a hydroxyl-containing component.
  2. 1020-1081 cm-1 supports C-O stretching expected for alcohols or related oxygenated aliphatics.
  3. 2980 cm-1 and 1385 cm-1 support aliphatic hydrocarbon character.
Main limitation

The leading library assignment to methanol is not directly reliable because its similarity score is zero.

Evidence & interpretation
Evidence

Key evidence

库主匹配
methanol #52315 | match 0.0%
材料方向
low-confidence oxygenated aliphatic material, possibly a simple alcohol or alcohol-containing mixture The present FTIR pattern does not support a firm material identification from the library search. Although the nearest library entry is methanol, the retrieval confidence is effectively zero and the broader Top-15 set is chemically inconsistent. The observed spectrum is more safely described as a low-confidence oxygenated aliphatic material, possibly a simple alcohol or alcohol-containing mixture, based on an O-H stretching band near 3363 cm-1, strong C-O region absorptions at 1020-1081 cm-1, and aliphatic C-H stretching near 2980 cm-1. A band near 1652 cm-1 suggests either absorbed water, hydrogen-bonding effects, or an additional unsaturated or impurity-related contribution, which prevents a narrow assignment.
Support

Evidence supporting the conclusion

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

  1. The present FTIR pattern does not support a firm material identification from the library search. Although the nearest library entry is methanol, the retrieval confidence is effectively zero and the broader Top-15 set is chemically inconsistent. The observed spectrum is more safely described as a low-confidence oxygenated aliphatic material, possibly a simple alcohol or alcohol-containing mixture, based on an O-H stretching band near 3363 cm-1, strong C-O region absorptions at 1020-1081 cm-1, and aliphatic C-H stretching near 2980 cm-1. A band near 1652 cm-1 suggests either absorbed water, hydrogen-bonding effects, or an additional unsaturated or impurity-related contribution, which prevents a narrow assignment.
  2. 3363 cm-1 supports the presence of a hydroxyl-containing component.
  3. 1020-1081 cm-1 supports C-O stretching expected for alcohols or related oxygenated aliphatics.
  4. 2980 cm-1 and 1385 cm-1 support aliphatic hydrocarbon character.
  5. Several Top-15 candidates contain small aliphatic oxygenated motifs such as alcohol or alkoxy groups, which is broadly consistent with the observed O-H and C-O bands.
  6. The sample shows a broad O-H stretching feature at 3363 cm-1 consistent with an alcohol or other hydroxyl-containing material.
  7. Bands at 1020, 1037, 1061, and 1081 cm-1 support C-O stretching in an oxygenated aliphatic substance.
  8. The band at 2980 cm-1 is consistent with aliphatic C-H stretching.
  9. A feature at 1385 cm-1 is compatible with alkyl C-H bending.
  10. The 1652 cm-1 band is not sufficient on its own to define a specific compound and may reflect water, hydrogen bonding, or another minor component.
  11. The library result is not chemically secure because the top match and all other leading candidates have zero similarity and do not form a coherent single-material pattern.
Limitations

Evidence that limits the conclusion

  • The leading library assignment to methanol is not directly reliable because its similarity score is zero.
  • The Top-15 candidates are chemically mixed, including chlorinated hydrocarbons, phosphorus compounds, fluorosilane, hydrocarbon, and alcohol-like structures, so the retrieval does not converge on one defensible substance.
  • The spectrum does not provide clear support for several functionalities implied by other top candidates, such as strong halogenated-polymer or phosphorus-specific assignments.
  • The 1652 cm-1 band remains ambiguous and could indicate moisture, hydrogen bonding, or an additional component.
  • Without stronger match quality or corroborating reference evidence, the sample cannot be safely reduced to a single entity-level identification.
  • The current evidence does not distinguish well between a neat small alcohol, an alcohol-containing formulation, or a mixed oxygenated aliphatic sample.
Recommendation

Suggested next verification

  • Recollect the FTIR spectrum after careful drying and background correction to test whether the 1652 cm-1 band is due to absorbed water.
  • Compare the sample against authenticated spectra of methanol and other low-molecular-weight alcohols under the same measurement conditions, focusing on the O-H band shape and the 1020-1081 cm-1 C-O region.
  • Use GC-MS or headspace GC-MS if the sample is volatile, since that would quickly confirm or exclude a simple alcohol such as methanol.
  • If the sample is a mixture or formulation, complementary NMR or targeted chromatography would help determine whether the hydroxyl-bearing component is the major constituent or only a minor additive.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 1020 1.00 - - - -
2 · 1037 0.75 - - - -
3 · 3363 0.30 - - - -
4 · 1061 0.26 - - - -
5 · 873 0.25 - - - -
6 · 1081 0.22 - - - -
7 · 2980 0.15 - - - -
8 · 1385 0.12 - - - -
9 · 1652 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
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  • 22 四月 '25

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