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RESULT PAGE

oxygen-rich organic material with aromatic, ether/carbohydrate, and phosphate functionalities

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Result No.: 20260113144516815157149 Owner: publicuser Comments: 0
FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20260113144516815157149 Date: 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

oxygen-rich organic material with aromatic, ether/carbohydrate, and phosphate functionalities

General assessment
Moderate confidence
#21185 Current rank 1 Library lead match 90.2%
Conclusion
  1. The library top-15 pattern shows a consensus of methoxy, methacrylate, amide, acetate, and aromatic groups, which is broadly consistent with an oxygenated organic material.
  2. The observation of O–H, C–O, C=C, and phosphate bands together supports a structure featuring hydroxyl, ether, aromatic, and phosphoryl functionalities.
  3. The broad absorption around 3420 cm⁻¹ is characteristic of O–H stretching, suggesting substantial hydroxyl content.
Main limitation

The weak band at 660 cm⁻¹ has been attributed to a Ti–O–Ti bond [2] in the direct evidence, which is incompatible with the proposed organic material and is likely an erroneous assignment from an unrelated literature source.

Evidence & interpretation
Evidence

Key evidence

Library lead candidate
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl dihydrogen phosphate #21185 | match 90.2%
Material direction
oxygen-rich organic material with aromatic, ether/carbohydrate, and phosphate functionalities The infrared spectrum is consistent with an oxygen-rich organic material that contains aromatic moieties, ether/carbohydrate C–O–C linkages, and phosphate groups. The library search returns (3,4,5,6-tetrahydroxyoxan-2-yl)methyl dihydrogen phosphate as the nearest match, but additional spectral features point to a more complex composition that includes aromatic rings and aliphatic structures.
Supporting peaks
660 cm-1 696 cm-1 820 cm-1 896 cm-1 993 cm-1 1033 cm-1 1100 cm-1 1166 cm-1
Supporting groups
aromatic ring vibration methyl group vibration carbonyl (C=O) vibration carbohydrate alkyl C-H vibration N-H hydroxyl
Support

Evidence supporting the conclusion

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

  1. The infrared spectrum is consistent with an oxygen-rich organic material that contains aromatic moieties, ether/carbohydrate C–O–C linkages, and phosphate groups. The library search returns (3,4,5,6-tetrahydroxyoxan-2-yl)methyl dihydrogen phosphate as the nearest match, but additional spectral features point to a more complex composition that includes aromatic rings and aliphatic structures.
  2. The library top-15 pattern shows a consensus of methoxy, methacrylate, amide, acetate, and aromatic groups, which is broadly consistent with an oxygenated organic material.
  3. The observation of O–H, C–O, C=C, and phosphate bands together supports a structure featuring hydroxyl, ether, aromatic, and phosphoryl functionalities.
  4. The broad absorption around 3420 cm⁻¹ is characteristic of O–H stretching, suggesting substantial hydroxyl content.
  5. Bands at 1505 and 1625 cm⁻¹ are consistent with aromatic C=C stretching vibrations; the 1505 cm⁻¹ band is explicitly assigned to benzene ring vibrations [1].
  6. The band at 1393 cm⁻¹ corresponds to aliphatic C–H bending modes, indicating saturated hydrocarbon segments.
  7. Strong absorption in the 1000–1200 cm⁻¹ region, with maxima at 1033 and 1166 cm⁻¹, is attributed to C–O stretching of ether and carbohydrate linkages [3][4].
  8. A band at 1100 cm⁻¹ is assigned to phosphate or phosphine oxide groups [1], consistent with the phosphate moiety of the library candidate.
  9. The peak at 896 cm⁻¹ arises from polysaccharide ring vibrations, as observed in chitosan [2].
  10. Bands at 820 and 696 cm⁻¹ are associated with oxygen heterocycle ring modes [3] and H–C=C–H bending of aromatic or olefinic groups [9], respectively, supporting the presence of unsaturated rings.
  11. Major peak assignments include 1033: Related literature: C–O stretching (ethers, esters, alcohols) | Direct reference: aromatic; ring 6m | Quality: The spectrum edges look truncated or baseline-shifted; 1166: Related literature: C–O stretching (ethers, esters, alcohols) | Direct reference: aromatic; ring 6m | Quality: The spectrum edges look truncated or baseline-shifted; 993: Related literature: Carbohydrate backbone vibrations (C–O–C, ring modes) | Direct reference: aromatic; ring 6m | Quality: The spectrum edges look truncated or baseline-shifted; 660: Related literature: Carbohydrate backbone vibrations (C–O–C, ring modes) | Direct reference: aromatic; ring 6m | Quality: The spectrum edges look truncated or baseline-shifted.
Limitations

Evidence that limits the conclusion

  • The weak band at 660 cm⁻¹ has been attributed to a Ti–O–Ti bond [2] in the direct evidence, which is incompatible with the proposed organic material and is likely an erroneous assignment from an unrelated literature source.
  • A peak at 993 cm⁻¹ is assigned to a C–S single bond [7], a functional group not expected in a sugar phosphate or typical aromatic/carbohydrate composition; its origin remains unexplained.
  • The library candidate is a simple sugar phosphate, but the sample’s aromatic C=C vibrations and aliphatic C–H bending patterns are not fully accounted for by that structure, indicating the presence of additional aromatic and aliphatic components.
  • The exact identity of the sample cannot be determined from FTIR alone; the spectrum may represent a mixture of an aromatic compound with a carbohydrate or a functionalized sugar derivative.
  • The assignment of the phosphate band at 1100 cm⁻¹ is supported by only one literature source and could alternatively be interpreted as another C–O stretching mode.
  • The band at 993 cm⁻¹ remains ambiguous and could indicate sulfur-containing impurities or a misassignment.
Recommendation

Suggested next verification

  • Confirm the presence of aromatic and carbohydrate moieties by 1D/2D NMR spectroscopy or mass spectrometry.
  • Perform a phosphomolybdate assay or ICP-OES to verify phosphorus content.
  • Compare the spectrum with reference samples of phosphorylated sugars or lignocellulosic phosphates to narrow the identification.
  • If possible, use chromatographic separation or derivatization to isolate individual components for further IR analysis.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 ★ 1033 1.00 Literature-supported assignment The band at 1033 cm-1 is assigned to carbohydrate[9]. [9] High confidence
2 ★ 1166 0.88 Literature-supported assignment The band at 1166 cm-1 is assigned to C–O stretching (ethers, esters, alcohols)[2]. [2] Moderate confidence
3 · 993 0.72 - - - -
4 · 660 0.71 - - - -
5 ★ 1100 0.64 Literature-supported assignment The band at 1100 cm-1 is assigned to phosphate and or phosphine oxide[1]. [1] Moderate confidence
6 ★ 696 0.54 Analogical literature assignment The band at 696 cm-1 is assigned to Aromatic C–H out-of-plane bending[2][5]. [2], [5] Moderate confidence
7 ★ 820 0.49 Literature-supported assignment The band at 820 cm-1 is assigned to oxygen heterocycle[4]. [3], [4] Moderate confidence
8 ★ 896 0.48 Literature-supported assignment The band at 896 cm-1 is assigned to chitosan[2]. [2] Moderate confidence
9 ★ 1505 0.39 Literature-supported assignment The band at 1505 cm-1 is assigned to Aromatic/olefinic C=C stretching[2]. [2] High confidence
10 · 3420 0.30 - - - -
11 · 1625 0.25 - - - -
12 ★ 1393 0.24 Literature-supported assignment The band at 1393 cm-1 is assigned to Aliphatic C–H bending[2]. [2] Moderate confidence
Literature

References

No. Title DOI Page
[1] Ducic 等 - 2012 - Phosphorus Compartmentalization on the Cellular Le 10.1155/2012/374039 -
[2] Chatterjee 等 - 2016 - Development of thiamine and pyridoxine loaded feru 10.1007/s13197-015-2044-4 -
[3] Abdullah 等 - 2016 - Polyesters Based on Linoleic Acid for Biolubricant 10.1371/journal.pone.0151603 -
[4] Kirpluks 等 - 2017 - Rapeseed Oil as Feedstock for High Functionality P 10.7569/jrm.2017.634116 -
[5] Sen 等 - 2010 - Fluorescence and FTIR Spectra Analysis of Trans-A( 10.3390/ma3084446 9
[6] Ramaingam 和 Periandy - 2011 - Vibrational spectroscopy [FTIR and FTRaman] invest 10.1016/j.saa.2010.12.068 8
[7] Kert 等 - 2021 - Application of Fragrance Microcapsules onto Cotton 10.3390/coatings11101181 13
[8] Varol 和 Mutlu - 2023 - TGA-FTIR Analysis of Biomass Samples Based on the 10.3390/en16093674 7
[9] Tamburini 等 - 2017 - A critical evaluation of the degradation state of - 27
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): N/A

Raw spectrum without baseline correction or other processing:

Sample spectrum image
Discussion

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