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EREDMÉNY OLDAL

Silica-based material with possible zinc sulfate and/or zinc oxide components

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Eredmény száma: 20260407144227673230146 Tulajdonos: alifia Hozzászólások: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20260407144227673230146 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
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Based on the library matches and evidence above.

Conclusion

Silica-based material with possible zinc sulfate and/or zinc oxide components

General assessment
LLM megbízhatóság
#135252 Current rank 1 Library lead match 73.0%
Conclusion
  1. Direct literature evidence cites Zn-O bonds at 437, 452, and 465 cm⁻¹ in zinc oxide materials [1,4,6].
  2. Sulfate bands are supported by literature attributions to sulfate S-O/S=O vibrations in various compounds [2, PC474].
  3. The reference library comparison's Top-15 list shows a consensus toward silicon/oxygen materials, including silica gel, dioxosilane, and diatomite support.
Main limitation

The library search returned Zinc sulfate with low confidence (0.609 similarity), and the Top-15 contains many silica-dominated entries, indicating that the spectrum is not a pure zinc sulfate reference but likely a mixed-phase or composite material.

Evidence & interpretation
Evidence

Key evidence

Könyvtár vezető egyezés
Zinc sulfate #135252 | match 73.0%
Anyag iránya
Silica-based material with possible zinc sulfate and/or zinc oxide components The spectrum is dominated by strong silica/siloxane absorptions (Si-O bending at 465 cm⁻¹, Si-O-Si stretching at 1073 and 1099 cm⁻¹, and intertetrahedral Si-O-Si bending at 797 cm⁻¹), indicating a major silicate or silicon dioxide component. The presence of a broad O-H stretch at 3485 cm⁻¹ and a water bending mode at 1645 cm⁻¹ suggests adsorbed moisture or silanol groups. Additionally, weak to moderate bands at 410–493 cm⁻¹ and around 564–600 cm⁻¹ are attributable to metal-oxygen vibrations, compatible with zinc oxide. Bands at 600, 1099, 1117, 1134, 1159, and 1192 cm⁻¹ can be assigned to sulfate S-O stretching and bending modes, consistent with the library-retrieved top candidate zinc sulfate. A peak at 967 cm⁻¹ may arise from SiO₄ tetrahedra or silanol Si-OH vibrations. The overall chemical evidence suggests a silica-dominant material that incorporates zinc and sulfate species; however, the library match confidence is low, and the exact proportions and phases remain uncertain.
Supporting peaks
410 cm-1 425 cm-1 437 cm-1 452 cm-1 465 cm-1 480 cm-1 493 cm-1 511 cm-1
Supporting groups
methyl aromatic amide phosphate metal_oxygen silicon_oxygen c_s s_s
Support

Evidence supporting the conclusion

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

  1. The spectrum is dominated by strong silica/siloxane absorptions (Si-O bending at 465 cm⁻¹, Si-O-Si stretching at 1073 and 1099 cm⁻¹, and intertetrahedral Si-O-Si bending at 797 cm⁻¹), indicating a major silicate or silicon dioxide component. The presence of a broad O-H stretch at 3485 cm⁻¹ and a water bending mode at 1645 cm⁻¹ suggests adsorbed moisture or silanol groups. Additionally, weak to moderate bands at 410–493 cm⁻¹ and around 564–600 cm⁻¹ are attributable to metal-oxygen vibrations, compatible with zinc oxide. Bands at 600, 1099, 1117, 1134, 1159, and 1192 cm⁻¹ can be assigned to sulfate S-O stretching and bending modes, consistent with the library-retrieved top candidate zinc sulfate. A peak at 967 cm⁻¹ may arise from SiO₄ tetrahedra or silanol Si-OH vibrations. The overall chemical evidence suggests a silica-dominant material that incorporates zinc and sulfate species; however, the library match confidence is low, and the exact proportions and phases remain uncertain.
  2. Direct literature evidence cites Zn-O bonds at 437, 452, and 465 cm⁻¹ in zinc oxide materials [1,4,6].
  3. Sulfate bands are supported by literature attributions to sulfate S-O/S=O vibrations in various compounds [2, PC474].
  4. The reference library comparison's Top-15 list shows a consensus toward silicon/oxygen materials, including silica gel, dioxosilane, and diatomite support.
  5. The intense bands at 1073 and 1099 cm⁻¹ are characteristic of asymmetric Si-O-Si stretching modes in silica networks [PC123, PC7].
  6. The band at 465 cm⁻¹ is attributed to Si-O bending vibrations [PC82], though a contribution from Zn-O stretching cannot be excluded.
  7. The absorption at 797 cm⁻¹ is consistent with intertetrahedral Si-O-Si bending [PC262].
  8. The broad O-H stretch at 3485 cm⁻¹ and the bending band at 1645 cm⁻¹ are typical of adsorbed water or silanol groups [PC257, PC79].
  9. Low-frequency bands centered at 437, 452, and 480 cm⁻¹ are assigned to metal-oxygen vibrations, specifically Zn-O stretching as supported by direct literature [1,4,5].
  10. The series of peaks in the 1099–1192 cm⁻¹ region alongside the band at 600 cm⁻¹ are indicative of sulfate S-O/S=O vibrations [PC474, PC477, PC478].
  11. A peak at 967 cm⁻¹ appears in the region of SiO₄ tetrahedral stretching [PC450]; it may also reflect silanol groups or minor sulfate contributions.
  12. Major peak assignments include 465: Related literature: siloxane / silica-like peak pattern | Direct reference: ring; ring 6m; 1099: Related literature: siloxane / silica-like peak pattern.
Limitations

Evidence that limits the conclusion

  • The library search returned Zinc sulfate with low confidence (0.609 similarity), and the Top-15 contains many silica-dominated entries, indicating that the spectrum is not a pure zinc sulfate reference but likely a mixed-phase or composite material.
  • The precise chemical form of zinc and sulfate (e.g., separate zinc oxide and sulfate salt vs. zinc sulfate compound) cannot be confirmed from these data alone.
  • The assignment of the 1073 cm⁻¹ band to Si-O-Si stretching relies on analogy with silica literature; direct confirmation would require reference spectra of expected compositions.
  • Minor organic contributions (e.g., residual C-H or ester groups) are possible but cannot be reliably ruled out in the absence of strong aliphatic C-H stretching bands.
Recommendation

Suggested next verification

  • Acquire reference spectra of pure zinc sulfate and zinc oxide in mixtures with silica for direct library comparison.
  • Perform complementary techniques such as XRF or XRD to clarify elemental composition and phase identity.
  • If possible, conduct thermal gravimetric analysis to assess volatile content (water/organics).
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 ★ 465 0.91 Irodalom által támogatott hozzárendelés A 465 cm-1 sávhoz a bending vibration of Si-O[36] van rendelve. [36] LLM megbízhatóság
2 ★ 425 0.90 Irodalom által támogatott hozzárendelés A 425 cm-1 sávhoz a metal oxygen[21] van rendelve. [21] LLM megbízhatóság
3 ★ 452 0.66 Irodalom által támogatott hozzárendelés A 452 cm-1 sávhoz a metal oxygen[39] van rendelve. [39] LLM megbízhatóság
4 ★ 1099 0.56 Irodalom által támogatott hozzárendelés A 1099 cm-1 sávhoz a [sio4] tetrahedron[24] van rendelve. [24] LLM megbízhatóság
5 ★ 1073 0.42 Irodalom által támogatott hozzárendelés A 1073 cm-1 sávhoz a C-O[37] van rendelve. [37] LLM megbízhatóság
6 ★ 1117 0.39 Irodalom által támogatott hozzárendelés A 1117 cm-1 sávhoz a sulfate[26] van rendelve. [26] Összesített megbízhatóság
7 ★ 1159 0.36 Irodalom által támogatott hozzárendelés A 1159 cm-1 sávhoz a S-O[28] van rendelve. [28] Összesített megbízhatóság
8 ★ 1134 0.33 Irodalom által támogatott hozzárendelés A 1134 cm-1 sávhoz a S-O[27] van rendelve. [27] Összesített megbízhatóság
9 ★ 1192 0.30 Irodalom által támogatott hozzárendelés A 1192 cm-1 sávhoz a S-O[33] van rendelve. [33] Összesített megbízhatóság
10 ★ 493 0.29 Irodalom által támogatott hozzárendelés A 493 cm-1 sávhoz a metal oxygen[8] van rendelve. [8] Összesített megbízhatóság
11 ★ 410 0.24 Irodalom által támogatott hozzárendelés A 410 cm-1 sávhoz a metal oxygen[1] van rendelve. [1] LLM megbízhatóság
12 ★ 3485 0.23 Irodalom által támogatott hozzárendelés A 3485 cm-1 sávhoz a hydroxyl / moisture O-H stretch[S4] van rendelve. [S4] LLM megbízhatóság
13 ★ 967 0.13 Irodalom által támogatott hozzárendelés A 967 cm-1 sávhoz a sio tetrahedra[25] van rendelve. [25] Összesített megbízhatóság
14 ★ 480 0.13 Irodalom által támogatott hozzárendelés A 480 cm-1 sávhoz a metal oxygen[22] van rendelve. [22] Összesített megbízhatóság
15 ★ 511 0.12 Irodalom által támogatott hozzárendelés A 511 cm-1 sávhoz a metal oxygen[23] van rendelve. [23] Összesített megbízhatóság
16 ★ 1645 0.11 Irodalom által támogatott hozzárendelés A 1645 cm-1 sávhoz a bending mode of liquid h2o[29] van rendelve. [29] LLM megbízhatóság
17 ★ 437 0.10 Irodalom által támogatott hozzárendelés A 437 cm-1 sávhoz a metal oxygen[35] van rendelve. [35] LLM megbízhatóság
18 ★ 797 0.09 Irodalom által támogatott hozzárendelés A 797 cm-1 sávhoz a inter tetrahedral Si-O si bending[24] van rendelve. [24] LLM megbízhatóság
19 ★ 564 0.05 Irodalom által támogatott hozzárendelés A 564 cm-1 sávhoz a metal oxygen[38] van rendelve. [38] Összesített megbízhatóság
20 ★ 600 0.05 Irodalom által támogatott hozzárendelés A 600 cm-1 sávhoz a sulfate[34] van rendelve. [34] LLM megbízhatóság
Literature

References

1081 local KG peak-level literature source(s) kept in the candidate pool; peaks 410, 425, 437, 452, 465, 480; groups (meth)acrylate, 1,4, 1,4_disubstitution_of_the_aromatic_ring, 2_so.

No. Title DOI Page
[1] Sultan 等 - 2022 - Green Synthesis and Investigation of Surface Effec 10.3390/ma15165768 -
[2] Stamataki 等 - 2021 - Is it hot enough A multi-proxy approach shows var 10.1016/j.jas.2021.105509 -
[3] Song 等 - 2022 - Properties of poly(lactic acid)walnut shellhydro 10.1038/s41598-022-15622-8 -
[4] Omar 等 - 2023 - Investigation of morphological, structural and ele 10.1007/s11082-023-04663-6 -
[5] Faraz 等 - 2019 - Enhancement of Al-N co-dopant solubility in ZnO by 10.1016/j.ceramint.2018.10.005 -
[6] Dhayalan 等 - 2021 - Eco friendly synthesis and characterization of zin 10.1515/nanofab-2020-0104 -
[7] Delgado-Rosero 等 - 2023 - Composite Polymer Electrolytes Based on (PEO)(4)CF 10.3390/polym15010049 -
[8] Arunkumar 和 Alagiri - 2017 - Synthesis and Characterization of Spindle-Like TiO 10.1007/s10876-017-1245-6 -
[9] Ariza Ortega 等 - 2012 - Analysis of trans fatty acids production and squal 10.2478/s11532-012-0104-4 -
[10] Roy 等 - 2020 - Exploring the Inclusion Complex of a Drug (Umbelli 10.1021/acsomega.0c04716 -
[11] Piorecka 等 - 2020 - Hydrophilic Polyhedral Oligomeric Silsesquioxane, 10.3390/ma13235512 -
[12] Fernández 等 - 2017 - 10.17230/ingciencia.13.25.6 -
[13] Chatchawal 等 - 2021 - Detection of Human Cholangiocarcinoma Markers in S 10.3390/cancers13205109 -
[14] Chaparro 等 - 2023 - Biowaxes from Palm Oil as Promising Candidates for 10.3390/ma16124402 -
[15] Chaber 等 - 2021 - A Preliminary Study of FTIR Spectroscopy as a Pote 10.3390/molecules -
[16] Armenta 等 - 2005 - Vibrational spectrometry strategies for quality co 10.1080/00387010500315843 -
[17] Raghav 等 - 2017 - Nonenzymatic glycosylation of human serum albumin 10.1371/journal -
[18] Jradi 等 - 2015 - Contribution of TEMPO-Oxidized Cellulose Gel in th 10.3390/app5041164 -
[19] Elashmawi 等 - 2007 - Spectroscopic and thermal investigations of poly(v 10.1002/crat.200610789 -
[20] Ducic 等 - 2012 - Phosphorus Compartmentalization on the Cellular Le 10.1155/2012/374039 -
[21] Singh 等 - 2013 - Structural and Optical Properties of Pr Doped BiFe 10.1063/1.4791111 -
[22] Ayanwale 等 - 2020 - Bactericidal Activity Study of ZrO2-Ag2O Nanoparti 10.1177/1559325820941374 -
[23] Rathore 等 - 2021 - Synthesis and characterization of chitosan-polyani 10.1016/j.molstruc.2021.130750 -
[24] Melucci 等 - 2019 - ATR-FTIR Spectroscopy, a New Non-Destructive Appro 10.3390/molecules24213927 -
[25] He 等 - 2011 - Morphology and Structure of Aluminum Substituted C 10.4028/www.scientific.net/amr.287-290.1193 -
[26] Verma 和 Deb - 2007 - Direct and rapid determination of sulphate in envi 10.1016/j.talanta.2006.07.056 -
[27] 0816 ftir cm_1 peak wos/myneni 等 - 1998 - vibrational spectroscopy of functional group chemi.pdf - -
[28] Chen 等 - 2021 - A Research on Durability Degradation of Mineral Ad 10.3390/ma14071752 -
[29] Zou 和 Ma - 2014 - A New Criterion to Evaluate Water Vapor Interferen 10.3390/ijms150610018 -
[30] Kert 等 - 2021 - Application of Fragrance Microcapsules onto Cotton 10.3390/coatings11101181 13
[31] Arivazhagan 和 Rexalin - 2013 - Vibrational spectra, UV-vis spectral analysis and 10.1016/j.saa.2013.01.029 6
[32] Sciutto 等 - 2017 - A Multivariate Methodological Workflow for the Ana 10.1155/2017/4938145 9
[33] Tambara Junior 等 - 2021 - Effect of Alkaline Salts on Calcium Sulfoaluminate 10.3390/molecules26071938 8
[34] Serefidou 等 - 2016 - Microchemical and microscopic characterization of - 24
[35] Kanbar 和 Kaouk - 2019 - Mineral and chemical changes of sediments after Cu 10.1016/j.chemosphere.2019.124393 40
[36] Kastiukas 等 - 2017 - Preparation Conditions for the Synthesis of Alkali - 17
[37] Hernandez-Fernandez 等 - 2023 - Identifying, Quantifying, and Recovering a Sorbito 10.3390/molecules28134948 10
[38] Lin 等 - 2020 - Enhanced Anti-Mold Property and Mechanism Descript 10.3390/nano10040682 9
[39] Malik 等 - 2023 - Facile Synthesis of Magnetic Nigella Sativa Seeds 10.3390/pharmaceutics15020642 6
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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