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صفحة النتيجة

aromatic / methyl

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رقم النتيجة: 20260527223633455105179 المالك: thi_hoai_do التعليقات: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20260527223633455105179 Date: 2026-05-27 14:47:15 Reported by: FTIR.fun Contact: [email protected]

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Top 15 candidates

Reference library candidates

Rank Match % Compound Name Formula / SMILES Library preview Action
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Based on the library matches and evidence above.

Conclusion

aromatic / methyl

Library direction
ثقة LLM
#90126 Initial rank 1 Current rank 1 Library lead match 73.4%
Conclusion
  1. The reference library comparison consistently matches dimethylbenzenethiolate and similar dimethylbenzenethiols, pointing to a core aromatic–methyl structure.
  2. Related literature reinforces the assignment of methyl and aromatic features to the observed bands.
  3. The strong band at 1446 cm⁻¹ is attributable to C–H bending of methyl groups, typical for alkyl-substituted aromatics.
Main limitation

The specific S–H stretch expected around 2550–2600 cm⁻¹ is absent, weakening identification as a thiol.

Evidence & interpretation
Evidence

Key evidence

مطابقة المكتبة الرئيسية
3,4-dimethylbenzenethiolate #90126 | match 73.4%
اتجاه المادة
aromatic / methyl The spectrum is consistent with a methyl-substituted aromatic material, based on strong library consensus. Observed carbonyl/amide bands conflict with the top library hit dimethylbenzenethiolate, so a broader aromatic/methyl material direction is indicated.
Supporting peaks
775 cm-1 795 cm-1 964 cm-1 995 cm-1 1026 cm-1 1141 cm-1 1167 cm-1 1295 cm-1
Supporting groups
methyl aromatic c_o_single_bond ring oxygen amide c_h_bending
Support

Evidence supporting the conclusion

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

  1. The spectrum is consistent with a methyl-substituted aromatic material, based on strong library consensus. Observed carbonyl/amide bands conflict with the top library hit dimethylbenzenethiolate, so a broader aromatic/methyl material direction is indicated.
  2. The reference library comparison consistently matches dimethylbenzenethiolate and similar dimethylbenzenethiols, pointing to a core aromatic–methyl structure.
  3. Related literature reinforces the assignment of methyl and aromatic features to the observed bands.
  4. The strong band at 1446 cm⁻¹ is attributable to C–H bending of methyl groups, typical for alkyl-substituted aromatics.
  5. The intense C–O stretching mode near 1167 cm⁻¹ supports the presence of ether or ester linkages [2].
  6. A band at 1644 cm⁻¹ likely arises from amide or urethane C=O, indicating nitrogen-containing functional groups.
  7. Weak N–H out-of-plane bending near 775 cm⁻¹ [7] suggests secondary amine or benzoxazine-type structures.
  8. Aliphatic C–H stretches at 2868, 2890 and 2949 cm⁻¹ confirm abundant methyl and methylene groups.
  9. Major peak assignments include 795: Direct reference: alkyl c h; c o single bond; 1482: Related literature: Methyl asymmetric bending / aromatic ring vibration | Direct reference: alkyl c h; c o single bond; 1295: Related literature: C-N/C-C mixed stretching mode | Direct reference: c o single bond; ring; 995: Direct reference: alkyl c h; c o single bond.
Limitations

Evidence that limits the conclusion

  • The specific S–H stretch expected around 2550–2600 cm⁻¹ is absent, weakening identification as a thiol.
  • The presence of amide/urethane C=O and N–H vibrations is incompatible with a simple thiol molecule.
  • It remains unclear whether the sample is a mixture containing thiol or sulfide species together with an amide-containing component, or whether the library match misleads due to shared aromatic–methyl absorbance without actual sulfur.
Recommendation

Suggested next verification

  • To test for sulfur, consider XPS or elemental analysis; to confirm amide/urethane, obtain a Raman spectrum or perform derivatization.
  • If a thiol compound was expected, verify purity by complementary techniques such as melting point or GC–MS.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 795 0.96 - - - -
2 ★ 1482 0.95 تعيين مدعوم من الأدبيات النطاق عند 1482 cm-1 يُعزى إلى aromatic or heteroaromatic ring vibration[RC1125]. [RC1125] ثقة LLM
3 ★ 1295 0.49 تعيين مدعوم من الأدبيات النطاق عند 1295 cm-1 يُعزى إلى C N or C=N vibration[RC778]. [RC778] ثقة LLM
4 ★ 995 0.48 تعيين مدعوم من الأدبيات النطاق عند 995 cm-1 يُعزى إلى C-O vibration[RC789]. [RC789] ثقة LLM
5 · 1141 0.48 - - - -
6 ★ 775 0.48 تعيين مدعوم من الأدبيات النطاق عند 775 cm-1 يُعزى إلى amine or N-H vibration[RC1700]. [RC1700] ثقة LLM
7 ★ 2868 0.48 تعيين مدعوم من الأدبيات النطاق عند 2868 cm-1 يُعزى إلى alkyl/aliphatic C-H vibration[RC949]. [RC949] ثقة LLM
8 ★ 2949 0.48 تعيين مدعوم من الأدبيات النطاق عند 2949 cm-1 يُعزى إلى alkyl/aliphatic C-H vibration[S2][S5]. [S2], [S5] ثقة LLM
9 ★ 1446 0.48 تعيين مدعوم من الأدبيات النطاق عند 1446 cm-1 يُعزى إلى alkyl/aliphatic C-H vibration[S1][S5]. [S1], [S5] ثقة LLM
10 ★ 1644 0.01 تعيين مدعوم من الأدبيات النطاق عند 1644 cm-1 يُعزى إلى carbonyl C=O vibration[S1][S5]. [S1], [S5] الثقة الإجمالية
11 ★ 1361 0.01 تعيين مدعوم من الأدبيات النطاق عند 1361 cm-1 يُعزى إلى alkyl/aliphatic C-H vibration[RC758]. [RC758] ثقة LLM
12 · 964 0.01 - - - -
13 ★ 1026 0.01 تعيين مدعوم من الأدبيات النطاق عند 1026 cm-1 يُعزى إلى C-O vibration[RC1010]. [RC1010] ثقة LLM
14 ★ 1167 0.01 تعيين مدعوم من الأدبيات النطاق عند 1167 cm-1 يُعزى إلى C-O vibration[S1]. [S1] ثقة LLM
15 ★ 2890 0.01 تعيين مدعوم من الأدبيات النطاق عند 2890 cm-1 يُعزى إلى alkyl/aliphatic C-H vibration[S2][S5]. [S2], [S5] ثقة LLM
Literature

References

836 local KG peak-level literature source(s) kept in the candidate pool; peaks 775, 795, 964, 995, 1026, 1141; groups 1,4, 1,4_disubstitution_of_the_aromatic_ring, =ch_deformation, [wo4]2.

No. Title Page
[1] Shim 等 - 1998 - Effects of void formation on electrical and optica -
[2] Owonubi 等 - 2018 - Characterization and in vitro release kinetics of -
[3] Ouadah 等 - 2022 - Optical and photoelectrochemical properties of nit -
[4] Malik 等 - 2017 - Cross-linked beta-cyclodextrin and carboxymethyl c -
[5] Lopez-Rodriguez 等 - 2023 - Dyeing with Hydrotalcite Hybrid Nanoclays and Disp -
[6] Inamuddin 和 Kashmery - 2019 - Polyvinylidene fluoridesulfonated graphene oxide -
[7] Cui 等 - 2020 - Developing Further Versatility in Benzoxazine Synt -
[8] Combrzynski 等 - 2022 - Selected Physical and Spectroscopic Properties of -
[9] Cojocaru 等 - 2022 - Electrospun Nanofibrous Membranes Based on Citric -
[10] Burhan 等 - 2020 - Preparation of Cyperus diffusus Vahl cellulose-pol -
[11] Armenta 等 - 2007 - Determination of iprodione in agrochemicals by inf -
[12] Abu Zeid 等 - 2017 - Chemistry and Bioactivity of NeoMTA Plus (TM) vers -
[13] Pusnik Cresnar 等 - 2020 - Effect of Wood Fiber Loading on the Chemical and T -
[14] Li 等 - 2020 - GlycerinNaOH Aqueous Solution as a Green Solvent -
[15] An 等 - 2023 - Antifungal efficiency and cytocompatibility of pol -
[S1] Mikolaszek 等 - 2022 - Microscopic and Spectroscopic Imaging and Thermal 8
[S2] Kert 等 - 2021 - Application of Fragrance Microcapsules onto Cotton 13
[S6] Arjunan 等 - 2012 - Quantum chemical studies and vibrational analysis 9
[RC758] Chang 等 - 2017 - Material Characteristics of Hair Cuticles after Ha 7
[RC778] Hou 等 - 2018 - Biomimetic Growth of Hydroxyapatite on Electrospun 6
[RC789] Combrzynski 等 - 2022 - Selected Physical and Spectroscopic Properties of 11
[RC949] Pusnik Cresnar 等 - 2020 - Effect of Wood Fiber Loading on the Chemical and T 6
[RC1010] Burhan 等 - 2020 - Preparation of Cyperus diffusus Vahl cellulose-pol 4
[RC1125] Hidayat 等 - 2016 - Effect of Polyaniline Polymerization Methods on Th 4
[RC1700] Akram 等 - 2022 - How to Improve Solubility and Dissolution of Irbes 14
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): [(400, 4000)]

Raw spectrum without baseline correction or other processing:

Sample spectrum image
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