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oxygenated organic material with hydroxyl and ether or ester character

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Result No.: 20250623080517290849173 Owner: publicuser Comments: 0
FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20250623080517290849173 Date: 2025-06-23 06:07:52 Reported by: FTIR.fun Contact: [email protected]

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Top15

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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 hydroxyl and ether or ester character

General assessment
-
#392 Initial rank 1 Current rank 1 Library lead match 0.0%
Conclusion
  1. Broad to sharp O-H stretching is present from 3446 to 3903 cm-1, supporting hydroxyl-containing material or surface-adsorbed hydroxyl-bearing species.
  2. The 1728 cm-1 band supports a carbonyl-containing component such as an ester, ketone, acid derivative, or oxidized organic material.
  3. Bands at 1017, 1099, and 1223 cm-1 are consistent with C-O stretching from ether, alcohol, ester, or related oxygenated organic groups.
Main limitation

The leading library hit cannot be treated as a reliable identification because its reported similarity is 0.000 and the remaining top candidates are also at 0.000.

Evidence & interpretation
Evidence

Key evidence

Library lead candidate
3-Ethoxyphenol #392 | match 0.0%
Material direction
oxygenated organic material with hydroxyl and ether or ester character The library search does not support a firm material identification for this sample. Although 3-Ethoxyphenol is the nearest named library entry, all reported library similarities are 0.000 and no direct or related literature evidence narrows the assignment. The measured spectrum does support an oxygenated organic material, based on broad to sharp O-H stretching in the 3446-3903 cm-1 region, strong C-H stretching at 2857, 2927, and 2968 cm-1, a prominent carbonyl band at 1728 cm-1, and multiple C-O region bands near 1017, 1099, and 1223 cm-1. Because these features indicate mixed oxygen-containing functionality and do not specifically support the exact library hit, the most defensible conclusion is a broader oxygenated organic direction rather than an entity-level assignment.
Support

Evidence supporting the conclusion

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

  1. Broad to sharp O-H stretching is present from 3446 to 3903 cm-1, supporting hydroxyl-containing material or surface-adsorbed hydroxyl-bearing species.
  2. The 1728 cm-1 band supports a carbonyl-containing component such as an ester, ketone, acid derivative, or oxidized organic material.
  3. Bands at 1017, 1099, and 1223 cm-1 are consistent with C-O stretching from ether, alcohol, ester, or related oxygenated organic groups.
  4. Bands at 2857, 2927, and 2968 cm-1 support aliphatic C-H groups.
  5. The sample shows strong oxygen-containing functionality, with O-H stretching features from 3446 up to 3903 cm-1 and C-O-associated bands at 1017, 1099, and 1223 cm-1.
  6. A distinct band at 1728 cm-1 supports the presence of a carbonyl-containing component, which is not sufficient by itself to confirm the top library candidate 3-Ethoxyphenol.
  7. C-H stretching bands at 2857, 2927, and 2968 cm-1 support an organic material containing aliphatic hydrocarbon groups.
  8. Bands in the 1489-1653 cm-1 region indicate additional unsaturation, ring vibration, or conjugated functionality, but these features are not specific enough here for a narrower assignment.
  9. The Top-15 library pattern is chemically mixed, including phenolic ether, ester, acrylate, acetate-containing polymer, polycarbonate, and fluoropolymer entries, S-O it does not provide a single consistent material class.
Limitations

Evidence that limits the conclusion

  • The leading library hit cannot be treated as a reliable identification because its reported similarity is 0.000 and the remaining top candidates are also at 0.000.
  • The spectrum contains a clear carbonyl band at 1728 cm-1, which limits support for assigning the sample specifically as 3-Ethoxyphenol.
  • It remains uncertain whether the O-H features arise from an intrinsic hydroxyl-containing compound, adsorbed moisture, inorganic hydroxyls, or a mixture.
  • The available evidence does not distinguish confidently between a small oxygenated organic compound, an oxidized additive, or an oxygenated polymeric material.
  • The aromatic or unsaturated character is not strong enough here to confirm a phenolic compound specifically.
Recommendation

Suggested next verification

  • Repeat the FTIR after careful drying or mild heating under vacuum or dry nitrogen to test whether the high-wavenumber O-H features decrease, which would help separate absorbed moisture from intrinsic hydroxyl groups.
  • Inspect the sample with ATR-FTIR and, if possible, compare replicate spots to determine whether the spectrum reflects a homogeneous material or a surface mixture.
  • Use complementary analysis such as GC-MS for volatile or extractable components, or Py-GC-MS if the sample may be polymeric, to determine whether a discrete oxygenated compound or a polymer/additive mixture is present.
  • If distinguishing ester versus phenolic or ether functionality is important, examine the 1800-1500 cm-1 and 1300-1000 cm-1 regions at higher signal quality and compare against targeted reference spectra for oxygenated organics with carbonyl and C-O groups.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 1099 1.00 - - - -
2 · 1223 0.94 - - - -
3 · 1017 0.79 - - - -
4 · 668 0.73 - - - -
5 · 1533 0.67 - - - -
6 · 735 0.65 - - - -
7 · 815 0.58 - - - -
8 · 1728 0.56 - - - -
9 · 1310 0.41 - - - -
10 · 1412 0.38 - - - -
11 · 1374 0.38 - - - -
12 · 1456 0.34 - - - -
13 · 951 0.33 - - - -
14 · 2927 0.32 - - - -
15 · 1596 0.26 - - - -
16 · 2968 0.25 - - - -
17 · 1558 0.24 - - - -
18 · 2857 0.23 - - - -
19 · 1339 0.22 - - - -
20 · 2358 0.20 - - - -
21 · 1489 0.19 - - - -
22 · 1653 0.19 - - - -
23 · 3446 0.18 - - - -
24 · 3525 0.17 - - - -
25 · 3649 0.17 - - - -
26 · 3853 0.17 - - - -
27 · 3750 0.17 - - - -
28 · 3675 0.17 - - - -
29 · 1646 0.17 - - - -
30 · 3734 0.16 - - - -
31 · 3628 0.16 - - - -
32 · 2341 0.15 - - - -
33 · 1635 0.15 - - - -
34 · 3618 0.15 - - - -
35 · 3566 0.15 - - - -
36 · 3820 0.15 - - - -
37 · 3838 0.15 - - - -
38 · 3689 0.14 - - - -
39 · 3587 0.13 - - - -
40 · 3801 0.13 - - - -
41 · 3710 0.13 - - - -
42 · 3869 0.13 - - - -
43 · 1576 0.12 - - - -
44 · 3903 0.12 - - - -
45 · 3885 0.10 - - - -
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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