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ADRODDIAD DADANSODDIAD FTIR

Adroddiad Dadansoddiad Sbectrwm FTIR

Rhif.: 20250729045546460431846 Dyddiad: Adroddwyd gan: FTIR.fun Cyswllt: [email protected]

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Top15

Cymhariaeth o＇r 15 llyfrgell uchaf wedi＇u rhestru yn ôl tebygrwydd

Bydd sbectrwm y llyfrgell yn ymddangos yma.

Siart cymhariaeth sbectrwm is-goch Canlyniad dadansoddi: Organic compound with alkene/aromatic unsaturation and hydroxy/phenolic functionalities, likely containing nitrogen.

The sample exhibits bands characteristic of unsaturated (C=C) and hydroxyl groups, together with features attributable to aliphatic C-H, aromatic or C-N vibrations, and a distinct phenolic O-H absorption. Library matching gives a weak top hit propan-2-yl nitrate (15% confidence), but the shared top‑15 chemistry points consistently to alkene/methyl compounds. The overall spectral pattern is consistent with a small organic molecule containing unsaturation and hydroxy/phenolic groups, possibly with nitrogen‑bearing functionality; a definitive structural identification is not possible with the currently available evidence

Sbectrwm y llyfrgell Cromlin sampl rhyngweithiol Symudwch y pwyntydd i ddangos y llinell arweiniol fertigol.

Ymgeiswyr Top 15

Ymgeiswyr llyfrgell gyfeirio

Safle	Cyfateb %	Enw Cyfansawdd	Fformiwla / SMILES	Rhagolwg Llyfrgell	Gweithred
Mae ymgeiswyr cyfeirio yn llwytho gyda＇r gweithfan Top-15 hwn

Yn seiliedig ar y parau llyfrgell a＇r dystiolaeth uchod.

Casgliad

Organic compound with alkene/aromatic unsaturation and hydroxy/phenolic functionalities, likely containing nitrogen

Hyder LLM

Casgliad

Direct literature evidence explicitly relates the bands at 1610, 1280, 1378, 754, 3176, and 3539 cm-1 to C=C, alkyl C-H, C-H bending, C-N, phenolic, and hydroxyl groups, respectively, in various organic and hybrid materials [1–6].
The top-15 library consensus features alkene and methyl as the dominant chemical motifs, reinforcing the unsaturated hydrocarbon character of the sample.
The band at 1610 cm-1 is assigned to a C=C double bond vibration, consistent with the explicit report of this mode by Nardi et al. (2013) for a UV‑cured polymer nanocomposite [1].

Tystiolaeth

Tystiolaeth allweddol

Cyfatebiaeth arweiniol llyfrgell

propan-2-yl nitrate #370

Cyfyngiadau

Tystiolaeth sy＇n cyfyngu＇r casgliad

The library top match propan-2-yl nitrate is very weak (similarity 0.0, 15% confidence), and characteristic nitrate ester bands (e.g., N-O stretch near 860 cm-1) are absent from the sample spectrum, making this specific identification unsupported.
The C-N assignment at 754 cm-1 originates from a study on mineral‑doped silica gel, and its direct relevance to an organic‑matrix sample is uncertain.
The analogical literature evidence for C-N stretching at 1280 cm-1 from cross‑linked PVA hybrid membranes is only suggestive and cannot be taken as a definitive assignment.
Many of the cited literature sources deal with materials (polymers, nanoparticles, biological extracts, mineral composites) that may differ significantly from the composition of the current sample, reducing the transferable certainty of the peak assignments.
The exact nature of the unsaturation (aliphatic C=C vs. aromatic ring) cannot be determined without additional characteristic bands, such as aromatic C-H stretches above 3000 cm-1 or ring‑breathing modes in the 1450–1600 cm-1 region.

Argymhelliad

Awgrymir y dilysiad nesaf

To reduce the present uncertainty, obtain a higher‑resolution spectrum, especially in the fingerprint region (400–1500 cm-1), to search for weaker but structurally indicative bands.
Complementary analysis by mass spectrometry or nuclear magnetic resonance spectroscopy is recommended to confirm the presence of nitrogen and to resolve whether the unsaturation is olefinic or aromatic.
If the sample is a known reaction product or mixture, comparison with a verified reference standard of the suspected compound would greatly improve the reliability of the peak assignments.

Dadansoddiad brig

Brigau a ganfuwyd a dehongliad

★ = Aseiniad copaion â chymorth llenyddiaeth.

Angen geiriad ffurfiol ac adolygiad llaw? Uwchraddio i adroddiad a adolygwyd

Mynegai	Nodwedd	Rhif ton	Amsugnedd	Tystiolaeth	Dehongliad un llinell	Dyfyniad	Hyder
1	★	1378	1.00	Aseiniad a gefnogir gan lenyddiaeth	Mae＇r band yn 1378 cm-1 wedi＇i aseinio i C-H asymmetric + symmetric bending.	[3]	Hyder LLM
2	★	1610	0.37	Aseiniad a gefnogir gan lenyddiaeth	Mae＇r band yn 1610 cm-1 wedi＇i aseinio i c=c double bond.	[1]	Hyder LLM
3	★	1280	0.29	Aseiniad a gefnogir gan lenyddiaeth	Mae＇r band yn 1280 cm-1 wedi＇i aseinio i alkyl C-H vibration.	[6]	Hyder LLM
4	★	3539	0.17	Neilltuo llenyddiaeth gyfatebol	Mae＇r band yn 3539 cm-1 wedi＇i aseinio i O-H stretching (hydroxyl).	[8]	Hyder cyffredinol
5	★	754	0.13	Aseiniad a gefnogir gan lenyddiaeth	Mae＇r band yn 754 cm-1 wedi＇i aseinio i c n single bond.	[1]	-
6	★	3176	0.12	Aseiniad a gefnogir gan lenyddiaeth	Mae＇r band yn 3176 cm-1 wedi＇i aseinio i phenolic.	[7]	Hyder cyffredinol

Llenyddiaeth

Cyfeiriadau

Rhif.	Teitl	DOI	Tudalen
[1]	Nardi 等 - 2013 - UV-cured transparent magnetic polymer nanocomposit	10.1016/j.polymer.2013	-
[2]	El Felss 等 - 2020 - Structural study of the effect of mineral additive	10.1007/s10971-020-05385-x	-
[3]	Cebi - 2021 - Quantification of the Geranium Essential Oil, Palm	10.3390/foods10081848	-
[4]	Kert 等 - 2021 - Application of Fragrance Microcapsules onto Cotton	10.3390/coatings11101181	12
[5]	Ashraf 等 - 2022 - Novel Silica Functionalized Monosodium GlutamateP	10.21203/rs.3.rs-283846/v1	28
[6]	Tyubaeva 等 - 2023 - Development of Nonwoven Fibrous Materials Based on	10.3390/polym15153167	7
[7]	Roy 等 - 2020 - Exploring the Inclusion Complex of a Drug (Umbelli	10.1021/acsomega.0c04716	3
[8]	Mosenfelder 等 - 2022 - Coupled hydrogen and fluorine incorporation in gar	10.2138/am-2021-7880	62

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Atodiad

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