RESULT PAGE

Aromatic / methyl compound, likely containing carbonyl (ester/acid) and polysaccharide-like C-O moieties

View the report above. Use the comments below if you need follow-up discussion.

Result No.: 20250907232213007606555 Owner: publicuser Comments: 0
FTIR Analysis Report Low confidence

Aromatic / methyl compound, likely containing carbonyl (ester/acid) and polysaccharide-like C-O moieties

Sample & Measurement Parameters

Report No. 20250907232213007606555
Date
Spectral Range (cm⁻¹) N/A
Baseline AsLS baseline correction
Library match 29%

Identification Result

29%

The FTIR spectrum reveals an organic material dominated by aromatic and methyl-group contributions. The library search returns 4-methylbenzenesulfonic acid hydrate as the nearest match, but with low confidence (similarity 0.15). The spectral evidence supports a broader classification as an aromatic compound containing methyl substituents, ester/acid carbonyls, and polysaccharide‑type C‑O linkages. A weak but distinct band at 2175 cm⁻¹ points to a nitrile or C≡N functionality not accounted for by the top library candidate, further limiting the certainty of the specific identification FTIR In-Depth Interpretation was not selected for this task, so this section shows the library-search result only and no deep AI interpretation was run.

Detailed interpretation

  • Top library match: 4-methylbenzenesulfonic acid hydrate #19198
  • The top library match, 4-methylbenzenesulfonic acid hydrate, would require sulfonate S=O stretching bands around 1350–1150 cm⁻¹, which are not clearly resolved in the spectrum; the 2175 cm⁻¹ band is also incompatible with that structure.
  • Low library similarity, the absence of confirmatory aromatic C–H out‑of‑plane bending modes, and the lack of distinct sulfonate bands limit the confidence in a precise molecular identification.
  • The 2175 cm⁻¹ band is assigned tentatively to a nitrile group and may arise from a minor component or impurity.

Recommended next steps: Examine the 1400–1000 cm⁻¹ region for sulfonate S=O vibrations to test the sulfonic acid hypothesis. Confirm the nitrile assignment of the 2175 cm⁻¹ band by Raman spectroscopy or elemental analysis. Consider a purified sample or hyphenated techniques (e.g., GC‑IR, pyrolysis‑GC‑MS) to resolve the composition.

Library Comparison

Library spectrum will appear here.

Library Search Results — Top 15 Candidates

Rank Match % Compound SMILES Spectrum No. Action
Loading library candidates...

Peak Analysis

★ = Literature-supported assignment
# Wavenumber (cm⁻¹) Absorbance Assignment Citation Assignment status
1 · 2175 1.00 - - -
2 · 1732 0.61 - - -
3 · 1696 0.49 - - -
4 · 1164 0.28 - - -
5 · 1459 0.21 - - -
6 · 1067 0.19 - - -

Appendix — Raw Spectrum

Raw sample spectrum
Generated by FTIR.fun — Report #20250907232213007606555
Discussion

Comments and follow-up evidence

Use this area to continue the interpretation, ask questions, or add extra verification evidence.

Submit Requirement Form