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aromatic / amide-containing organic material with hydroxyl groups

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Nr. rezultat: 20260102172452302704919 Proprietar: publicuser Comentarii: 1
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20260102172452302704919 Date: 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

aromatic / amide-containing organic material with hydroxyl groups

General assessment
Încredere LLM
#14759 Initial rank 1 Current rank 1 Library lead match 0.0%
Conclusion
  1. The direct evidence for N–H at 3284 cm⁻¹ [2] and the library consensus of amide functional groups in the Top‑15 candidates jointly support the presence of amide-containing species.
  2. Alcoholic C–O stretching at 1012 cm⁻¹ is corroborated by the related literature on phenolic materials, where the same absorption is observed and explicitly attributed to C–O of methylol groups.
  3. The CH₃ umbrella deformation assignment is reinforced by a direct literature peak match at 1372–1374 cm⁻¹ in a related organic molecule, lending confidence to the presence of methyl substituents.
Main limitation

The library top hit, trichlorophosphane (PCl₃), is chemically incompatible with the observed spectrum: it would require strong P–Cl absorptions near 500 cm⁻¹ and lack any N–H/O–H stretching above 3000 cm⁻¹. The zero‑similarity library match further contradicts a reliable identification as this compound.

Evidence & interpretation
Evidence

Key evidence

Potrivire principală din bibliotecă
trichlorophosphane #14759 | match 0.0%
Direcția materialului
aromatic / amide-containing organic material with hydroxyl groups The sample exhibits three well-resolved infrared bands at 3284, 1373, and 1012 cm⁻¹, which collectively indicate an organic material containing N-H/O-H, methyl, and alcoholic C-O functionalities. The library search returned trichlorophosphane as the nearest match with vanishingly low similarity (0.00), and the Top-15 library consensus points to aromatic and amide features, consistent with the observed spectral pattern. The evidence does not support a specific molecular identity; instead, the data are best described as an aromatic amide/hydroxyl-bearing substance, likely a small molecule or mixture rather than the inorganic phosphorus compound suggested by the top hit.
Supporting peaks
1012 cm-1 1373 cm-1 3284 cm-1
Supporting groups
n_h methyl oxygen aromatic nitrogen alkyl_c_h o_h
Support

Evidence supporting the conclusion

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

  1. The sample exhibits three well-resolved infrared bands at 3284, 1373, and 1012 cm⁻¹, which collectively indicate an organic material containing N-H/O-H, methyl, and alcoholic C-O functionalities. The library search returned trichlorophosphane as the nearest match with vanishingly low similarity (0.00), and the Top-15 library consensus points to aromatic and amide features, consistent with the observed spectral pattern. The evidence does not support a specific molecular identity; instead, the data are best described as an aromatic amide/hydroxyl-bearing substance, likely a small molecule or mixture rather than the inorganic phosphorus compound suggested by the top hit.
  2. The direct evidence for N–H at 3284 cm⁻¹ [2] and the library consensus of amide functional groups in the Top‑15 candidates jointly support the presence of amide-containing species.
  3. Alcoholic C–O stretching at 1012 cm⁻¹ is corroborated by the related literature on phenolic materials, where the same absorption is observed and explicitly attributed to C–O of methylol groups.
  4. The CH₃ umbrella deformation assignment is reinforced by a direct literature peak match at 1372–1374 cm⁻¹ in a related organic molecule, lending confidence to the presence of methyl substituents.
  5. The broad absorption at 3284 cm⁻¹ falls within the characteristic region for both N-H and O-H stretching vibrations. Direct literature assigns this band to N-H in hydrogel systems [2], while related reports associate it with O-H in 4‑hydroxybenzonitrile and fungal biomass, indicating that both amide and hydroxyl contributions are plausible.
  6. A sharp peak at 1373 cm⁻¹ is attributed to the CH₃ umbrella deformation, as explicitly assigned in a study of copper complexes (Tunc et al. 2018). Although literature also cites CH bending of cellulose and hemicellulose at this position [3], the absence of other polysaccharide marker bands (e.g., strong overlapping C–O stretches above 1100 cm⁻¹) makes the methyl deformation assignment more consistent with the overall spectral profile.
  7. The band at 1012 cm⁻¹ is best interpreted as an alcoholic C–O stretching vibration, matching a published assignment in phenol‑formaldehyde foam (Pintus et al. 2021). A phosphate assignment [1] is less probable because the sample lacks the accompanying P=O or P–O–C absorptions typically seen in organophosphates.
  8. Major peak assignments include 1012: Related literature: Alcoholic C-O stretching (1012 cm⁻¹) | Direct reference: alkyl c h; oxygen; 1373: Related literature: CH3 umbrella deformation (1373 cm⁻¹) | Direct reference: alkyl c h; oxygen; 3284: Related literature: O-H stretching (3284 cm⁻¹) | Direct reference: alkyl c h; oxygen.
Limitations

Evidence that limits the conclusion

  • The library top hit, trichlorophosphane (PCl₃), is chemically incompatible with the observed spectrum: it would require strong P–Cl absorptions near 500 cm⁻¹ and lack any N–H/O–H stretching above 3000 cm⁻¹. The zero‑similarity library match further contradicts a reliable identification as this compound.
  • Phosphate assignment for 1012 cm⁻¹ [1] conflicts with the absence of characteristic phosphate ester bands (e.g., P=O stretching near 1250–1150 cm⁻¹ and P–O–C around 1050–970 cm⁻¹) that would be expected if organophosphate were present.
  • The 3284 cm⁻¹ band cannot be unambiguously resolved into pure N–H or O–H; both functional groups may coexist, and their broad overlapping profiles prevent a definitive distinction using FTIR alone.
  • Because the library match is at the 0.00 similarity level, the Top‑1 candidate name “trichlorophosphane” is unreliable; the true chemical identity remains unknown and could encompass a range of aromatic amide/amine or hydroxyl‑containing compounds.
Recommendation

Suggested next verification

  • To confirm the aromatic and amide character, complementary techniques such as ¹³C NMR or high‑resolution mass spectrometry are recommended, along with comparison to authentic samples of substituted benzamides or anilines.
  • If a phosphorus‑containing substance is suspected, examine the spectrum for P=O stretches near 1250–1150 cm⁻¹ and P–Cl vibrations below 600 cm⁻¹. Their absence would further dismiss trichlorophosphane and direct the search toward purely organic nitrogen/oxygen compounds.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 ★ 1012 1.00 Atribuire susținută de literatură Banda la 1012 cm-1 este atribuită lui Alcoholic C-O stretching (1012 cm⁻¹)[S3]. [S3] Încredere generală
2 ★ 1373 0.10 Atribuire susținută de literatură Banda la 1373 cm-1 este atribuită lui CH3 umbrella deformation (1373 cm⁻¹)[S4][S5]. [S4], [S5] Încredere LLM
3 ★ 3284 0.10 Atribuire susținută de literatură Banda la 3284 cm-1 este atribuită lui amide[RC579]. [RC579] Încredere generală
Literature

References

201 local KG peak-level literature source(s) kept in the candidate pool; peaks 1012, 1373, 3284; groups acetylation, acetylene, acids, aldehyde.

No. Title Page
[1] Wei 等 - 2018 - Enhanced chemical and spatial recognition of fish -
[2] Ilic-Stojanovic 等 - 2018 - Thermosensitive hydrogels for modified release of -
[3] Balan 等 - 2021 - Esterification of residual palm oil using solid ac -
[S1] Arjunan 等 - 2012 - Quantum chemical studies and vibrational analysis 12
[S3] Pintus 等 - 2021 - What about Phenol Formaldehyde (PF) Foam in Modern 16
[S4] Tunc 等 - 2018 - DNA binding and cleavage activity of three new cop 9
[S5] Racic 等 - 2023 - Screening of Native Trichoderma Species for Nickel 10
[RC439] Oliwa 等 - 2021 - Effects of Various Types of Expandable Graphite an 6
[RC579] Singh 等 - 2021 - Effect of Psyllium (Plantago ovata Forks) Husk on 9
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
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