RESULT PAGE

Methoxy/methacrylate-containing organic material with possible aromatic and carboxyl subgroups

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Result No.: 20251031112327214520759 Owner: publicuser Comments: 0
FTIR Analysis Report Low confidence

Methoxy/methacrylate-containing organic material with possible aromatic and carboxyl subgroups

Sample & Measurement Parameters

Report No. 20251031112327214520759
Date
Spectral Range (cm⁻¹) N/A
Baseline AsLS baseline correction
Library match 29%

Identification Result

29%

The infrared spectrum of the sample is most consistent with an organic material rich in methoxy or methacrylate functionalities, likely with associated aliphatic, aromatic, and carboxyl/ester groups. The library search returned 2-Hydroxyhexanedial as the nearest match with very low confidence (0.15), and the Top‑15 library consensus points toward methoxy/methacrylate chemistry. Spectral features include prominent C–O–C asymmetric stretch at 1267 cm⁻¹ characteristic of ether/methoxy units, aliphatic C–H deformation bands at 1462, 1434, and 1384 cm⁻¹, an aromatic C–H out‑of‑plane bend at 671 cm⁻¹, and a broad O–H band at 3443 cm⁻¹ indicative of hydrogen‑bonded hydroxyls (moisture or alcohol). Additional bands at 1517 cm⁻¹ (aromatic ring vibrations) and 1627 cm⁻¹ (alkene C=C) suggest the presence of aromatic rings and unsaturated structures, perhaps as part of a methacrylate polymer or a small‑molecule ester. However, alternative assignments for some peaks exist (e.g., nitro groups at 1517/1337 cm⁻¹, amide at 1297 cm⁻¹, and inorganic carbonates/sulfates at low wavenumbers), which introduce uncertainty. The exact identity remains unresolved; the sample may be a complex mixture or a methacrylate‑based material with inorganic contaminants. Further verification is recommended 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: 2-Hydroxyhexanedial #584
  • The peak at 1297 cm⁻¹ was directly assigned to amide by [10], a functional group not expected in a pure methoxy/methacrylate system; however, it was alternatively assigned to C–H twisting/rocking in acrylic emulsion films (Pagnin et al., 2021), which aligns with the library direction, mitigating the conflict.
  • The presence of carbonate (1434 cm⁻¹, [2]; 1121 cm⁻¹, [3]) and sulfate (671 cm⁻¹, [8]) assignments in direct evidence suggests possible inorganic fillers, contaminants, or spectral overlap that does not fully align with the identified organic direction.
  • The reference interpretation strongly favors asymmetric and symmetric N=O stretches at 1517 and 1337 cm⁻¹ characteristic of nitro groups, conflicting with the methoxy/methacrylate direction; however, the direct evidence for 1517 cm⁻¹ favors aromatic, and the 1337 cm⁻¹ band was independently assigned to the carbon D band [4] or alkyl C–H, leaving the nitro assignment as a less‑supported alternative.
  • The extremely low library match confidence (0.15) and the chemically diverse Top‑15 candidates prevent a confident single‑entity identification; the sample is likely a mixture or contains components not fully represented in the library.
  • Several low‑wavenumber peaks (e.g., 671, 1121 cm⁻¹) could be attributed to either organic out‑of‑plane bends or to inorganic ions; definitive metal/organic speciation requires complementary analysis (e.g., XRF, TGA, or dissolution tests).
  • The possibility of residual solvents, plasticizers, or degradation products contributing to the spectrum cannot be excluded.

Recommended next steps: Acquire FTIR spectra of pure poly(methyl methacrylate) (PMMA) and similar methacrylate polymers for direct library comparison. Perform pyrolysis‑GC/MS or MALDI‑TOF to identify polymer structure and any low‑molecular‑weight additives. If the sample is a solid composite, use scanning electron microscopy with EDX to detect inorganic fillers (carbonates, sulfates). Confirm the presence/absence of nitro groups via Raman spectroscopy or chemical test.

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 · 3443 1.00 - - -
2 · 1627 0.48 - - -
3 · 3752 0.34 - - -
4 · 3855 0.32 - - -
5 · 3822 0.32 - - -
6 · 671 0.24 - - -
7 · 1517 0.17 - - -
8 · 1297 0.14 - - -
9 · 1434 0.14 - - -
10 · 1121 0.14 - - -
11 · 1462 0.13 - - -
12 · 1384 0.13 - - -
13 · 1337 0.13 - - -
14 · 2106 0.13 - - -
15 · 1267 0.12 - - -

Appendix — Raw Spectrum

Raw sample spectrum
Generated by FTIR.fun — Report #20251031112327214520759
Discussion

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