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TUDALEN CANLYNOL

oxygenated organic material with aliphatic C-H bands and possible hydroxyl-containing functionality

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Rhif Canlyniad: 20250416100608556693634 Perchennog: Kamila Sylwadau: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20250416100608556693634 Date: 2025-04-17 01:02:01 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

oxygenated organic material with aliphatic C-H bands and possible hydroxyl-containing functionality

General assessment
-
#3119 Initial rank 1 Current rank 1 Library lead match 0.0%
Conclusion
  1. Aliphatic C-H stretching is supported by peaks at 2955, 2929, 2921, and 2857 cm⁻¹.
  2. Oxygen-bearing functionality is supported by the strong carbonyl region at 1796 and 1727 cm⁻¹ and by fingerprint-region bands at 1118, 1070, 1030, and 1003 cm⁻¹.
  3. Possible hydroxyl contribution is supported by bands at 3442, 3536, and 3699 cm⁻¹.
Main limitation

The top library entity, boron; lithium; heptahydrate, is not credibly supported by the measured spectrum because the retrieval similarity is 0.000 and the candidate list is chemically heterogeneous.

Evidence & interpretation
Evidence

Key evidence

Cyfatebiaeth arweiniol llyfrgell
boron; lithium; heptahydrate #3119 | match 0.0%
Cyfeiriad deunydd
oxygenated organic material with aliphatic C-H bands and possible hydroxyl-containing functionality The library top hit is boron; lithium; heptahydrate, but the match quality is effectively zero and the overall Top-15 pattern is internally inconsistent, so the spectrum does not support a firm material identification at the entity level. The observed bands are more consistent with a broad oxygenated organic material showing aliphatic C-H stretching, strong carbonyl absorption, and possible hydroxyl-containing functionality than with the named library compound.
Support

Evidence supporting the conclusion

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

  1. The library top hit is boron; lithium; heptahydrate, but the match quality is effectively zero and the overall Top-15 pattern is internally inconsistent, so the spectrum does not support a firm material identification at the entity level. The observed bands are more consistent with a broad oxygenated organic material showing aliphatic C-H stretching, strong carbonyl absorption, and possible hydroxyl-containing functionality than with the named library compound.
  2. Aliphatic C-H stretching is supported by peaks at 2955, 2929, 2921, and 2857 cm⁻¹.
  3. Oxygen-bearing functionality is supported by the strong carbonyl region at 1796 and 1727 cm⁻¹ and by fingerprint-region bands at 1118, 1070, 1030, and 1003 cm⁻¹.
  4. Possible hydroxyl contribution is supported by bands at 3442, 3536, and 3699 cm⁻¹.
  5. Strong absorptions at 1796 and 1727 cm⁻¹ indicate carbonyl-containing functionality; the paired high/low carbonyl pattern can occur in highly activated carbonyl systems such as anhydride- or carbonate-like environments, but the present evidence is not sufficient to assign one specific class.
  6. Bands at 2955, 2929, 2921, and 2857 cm⁻¹ support aliphatic C-H stretching from methyl and/or methylene groups.
  7. Features at 1118, 1070, 1030, and 1003 cm⁻¹ are consistent with C-O or related oxygen-bearing single-bond vibrations, supporting an oxygenated organic matrix.
  8. Broad to sharp high-wavenumber features at 3442, 3536, and 3699 cm⁻¹ suggest hydroxyl-containing material, adsorbed water, or another hydrogen-bonding contribution, but these bands are not specific enough on their own to define the compound class.
  9. The library consensus note mentions methyl / nitrogen heterocycle, but the measured spectrum does not show clear independent support for a nitrogen heterocycle, and no direct or related literature source narrowed that interpretation.
Limitations

Evidence that limits the conclusion

  • The top library entity, boron; lithium; heptahydrate, is not credibly supported by the measured spectrum because the retrieval similarity is 0.000 and the candidate list is chemically heterogeneous.
  • Top-15 candidates include unrelated boron salts, halogenated small molecules, polymers, and heterocyclic/aromatic compounds, which limits confidence in any narrow library-derived assignment.
  • A distinct band at 2119 cm⁻¹ is present but unexplained by the leading library direction, further arguing against a confident narrow identification.
  • The carbonyl pair at 1796/1727 cm⁻¹ suggests a specific sub-class may be present, but the current evidence does not securely distinguish among possible oxygenated carbonyl systems.
  • The high-wavenumber bands could reflect true hydroxyl groups, hydration, or surface moisture contamination.
  • The feature at 2119 cm⁻¹ may be instrumental, atmospheric, or due to a minor component; without confirmation it cannot be used reliably for assignment.
  • Because no direct literature match was recovered, the conclusion is limited to a broad chemically supported material direction rather than a discrete compound or product class.
Recommendation

Suggested next verification

  • Re-run the FTIR after careful drying or purge control to determine whether the 3442-3699 cm⁻¹ region is intrinsic hydroxyl functionality or environmental water.
  • Inspect the carbonyl region at higher spectral quality to determine whether the 1796/1727 cm⁻¹ pair is reproducible and whether it matches anhydride-, carbonate-, or ester-like splitting behavior.
  • Check the 2119 cm⁻¹ feature in a background-subtracted repeat measurement to determine whether it is a real sample band or an artifact.
  • If identification is important, compare against targeted reference spectra for oxygenated aliphatic materials with strong carbonyl and C-O bands rather than relying on the present low-confidence broad library hit.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 1420 1.00 - - - -
2 · 952 0.71 - - - -
3 · 1118 0.69 - - - -
4 · 1727 0.64 - - - -
5 · 868 0.63 - - - -
6 · 1270 0.60 - - - -
7 · 1070 0.52 - - - -
8 · 690 0.46 - - - -
9 · 1003 0.46 - - - -
10 · 2921 0.45 - - - -
11 · 2929 0.45 - - - -
12 · 1030 0.43 - - - -
13 · 2955 0.41 - - - -
14 · 732 0.39 - - - -
15 · 2857 0.29 - - - -
16 · 3442 0.23 - - - -
17 · 3536 0.18 - - - -
18 · 2119 0.13 - - - -
19 · 2324 0.13 - - - -
20 · 1796 0.12 - - - -
21 · 3699 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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