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EREDMÉNY OLDAL

oxygenated organic salt with possible aromatic and carbonyl functionalities, resembling a tartrate but unconfirmed

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Eredmény száma: 20260407095950746204676 Tulajdonos: 96795781 Hozzászólások: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20260407095950746204676 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

oxygenated organic salt with possible aromatic and carbonyl functionalities, resembling a tartrate but unconfirmed

General assessment
Összesített megbízhatóság
#112124 Current rank 1 Library lead match 72.4%
Conclusion
  1. The band at 1697 cm⁻¹ is consistent with carbonyl stretching and is supported by numerous literature assignments for carboxyl, ester, and ketone vibrations.
  2. The 1600 cm⁻¹ peak aligns with aromatic ring vibrations, as reported in studies of lignin, humic substances, and various organic frameworks.
  3. C–O stretching modes at 1032 and 1101 cm⁻¹ are supported by direct evidence assignable to carbohydrate, polysaccharide, and ether groups.
Main limitation

The top library hit, potassium sodium (2R,3R)-2,3-dihydroxybutanedioate tetrahydrate, would not be expected to display the aromatic bands or the coumarin‑type combination pattern seen in the spectrum.

Evidence & interpretation
Evidence

Key evidence

Könyvtár vezető egyezés
potassium sodium (2R,3R)-2,3-dihydroxybutanedioate tetrahydrate #112124 | match 72.4%
Anyag iránya
oxygenated organic salt with possible aromatic and carbonyl functionalities, resembling a tartrate but unconfirmed The sample is most consistent with an oxygenated organic material containing carboxylate groups and possibly aromatic unsaturation. However, the library match to potassium sodium tartrate tetrahydrate has low confidence, and spectral features including aromatic C=C and combination bands typical of a coumarin derivative argue against a simple tartrate, preventing a definitive identification.
Supporting peaks
422 cm-1 618 cm-1 708 cm-1 793 cm-1 828 cm-1 892 cm-1 1032 cm-1 1071 cm-1
Supporting groups
aromatic methyl amide alkyl_c_h carboxyl siloxane combination_band overtone
Support

Evidence supporting the conclusion

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

  1. The sample is most consistent with an oxygenated organic material containing carboxylate groups and possibly aromatic unsaturation. However, the library match to potassium sodium tartrate tetrahydrate has low confidence, and spectral features including aromatic C=C and combination bands typical of a coumarin derivative argue against a simple tartrate, preventing a definitive identification.
  2. The band at 1697 cm⁻¹ is consistent with carbonyl stretching and is supported by numerous literature assignments for carboxyl, ester, and ketone vibrations.
  3. The 1600 cm⁻¹ peak aligns with aromatic ring vibrations, as reported in studies of lignin, humic substances, and various organic frameworks.
  4. C–O stretching modes at 1032 and 1101 cm⁻¹ are supported by direct evidence assignable to carbohydrate, polysaccharide, and ether groups.
  5. The literature on coumarin derivatives explicitly assigns the 2718 and 2850 cm⁻¹ bands as combination (1272+1583) and overtone (2×1351) features, closely matching the observed positions.
  6. The sample spectrum exhibits a strong carbonyl band at 1697 cm⁻¹ and a prominent aromatic/unsaturated C=C stretch at 1600 cm⁻¹, indicating the presence of carbonyl and aromatic groups.
  7. A cluster of C–O stretching bands is observed between 1032 and 1101 cm⁻¹, attributable to alcohol, ether, or polysaccharide linkages.
  8. A broad, intense absorption centered near 3424 cm⁻¹ is consistent with hydrogen‑bonded O–H and/or N–H stretching.
  9. The pair of peaks at 2851 and 2922 cm⁻¹ correspond to symmetric and asymmetric C–H stretching of methylene and methyl groups.
  10. Peaks at 2718 and 2851 cm⁻¹ are assigned to combination and overtone bands arising from fundamentals at 1272, 1351, and ~1583 cm⁻¹, as reported for a coumarin derivative in the related literature.
  11. An isolated sharp absorption at 3645 cm⁻¹ suggests free hydroxyl groups, possibly associated with silanol or alcohol moieties.
  12. Major peak assignments include 1600: Related literature: Combination and overtone bands from fundamental vibrations at 1272 and 1351 cm⁻¹; Aromatic C=C stretching around 1600 cm⁻¹ | Direct reference: aromatic; alkyl c h; 3424: Related literature: Broad hydrogen‑bonded O–H stretching around 3424 cm⁻¹ | Direct reference: aromatic; alkyl c h; 2922: Related literature: Aliphatic C–H stretching vibrations | Direct reference: aromatic; alkyl c h; 1351: Related literature: Combination and overtone bands from fundamental vibrations at 1272 and 1351 cm⁻¹.
Limitations

Evidence that limits the conclusion

  • The top library hit, potassium sodium (2R,3R)-2,3-dihydroxybutanedioate tetrahydrate, would not be expected to display the aromatic bands or the coumarin‑type combination pattern seen in the spectrum.
  • The low library similarity (0.602) and the presence of divergent candidates in the top‑15 list indicate that the spectral match is weak and that the true material may be more complex.
  • The exact chemical composition cannot be determined from the current data because the library search did not retrieve a high‑confidence, chemically coherent match.
  • Aromatic, carbonyl, and polysaccharide‑like features are present, but they cannot be uniquely assigned to a single molecular structure without additional analytical information.
Recommendation

Suggested next verification

  • Obtain a high‑resolution mass spectrum and/or ¹H/¹³C NMR data to establish the molecular formula and core structure.
  • Perform a solvent extraction or chromatography step to isolate the major component, followed by re‑analysis by FTIR and NMR for direct comparison with known standards.
  • If the sample is suspected to contain a coumarin or flavonoid, use a reference library of natural products or synthesize a plausible candidate for comparison.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 ★ 1600 1.00 Irodalom által támogatott hozzárendelés A 1600 cm-1 sávhoz a aromatic[33] van rendelve. [33] Összesített megbízhatóság
2 ★ 3424 0.54 Irodalom által támogatott hozzárendelés A 3424 cm-1 sávhoz a hydroxyl[37] van rendelve. [37] Összesített megbízhatóság
3 ★ 2922 0.36 Irodalom által támogatott hozzárendelés A 2922 cm-1 sávhoz a alkyl C-H[34] van rendelve. [34] LLM megbízhatóság
4 ★ 1351 0.36 Irodalom által támogatott hozzárendelés A 1351 cm-1 sávhoz a Combination and overtone bands from fundamental vibrations at 1272 and 1351 cm⁻¹[30] van rendelve. [30] LLM megbízhatóság
5 · 708 0.29 - - - -
6 · 1381 0.22 - - - -
7 · 1445 0.19 - - - -
8 · 793 0.18 - - - -
9 · 1101 0.18 - - - -
10 · 1071 0.16 - - - -
11 · 3645 0.14 - - - -
12 ★ 1032 0.13 Irodalom által támogatott hozzárendelés A 1032 cm-1 sávhoz a C-O single bond[35] van rendelve. [35] Összesített megbízhatóság
13 ★ 2851 0.12 Irodalom által támogatott hozzárendelés A 2851 cm-1 sávhoz a alkyl C-H[32] van rendelve. [32] LLM megbízhatóság
14 ★ 1697 0.12 Irodalom által támogatott hozzárendelés A 1697 cm-1 sávhoz a carbonyl[36] van rendelve. [36] Összesített megbízhatóság
15 · 1486 0.10 - - - -
16 · 2358 0.09 - - - -
17 · 828 0.09 - - - -
18 · 1509 0.08 - - - -
19 · 618 0.08 - - - -
20 ★ 3851 0.07 Analóg irodalmi hozzárendelés A 3851 cm-1 sávhoz a High‑wavenumber isolated O–H and/or N–H stretching[31] van rendelve. [31] LLM megbízhatóság
21 · 3019 0.07 - - - -
22 · 892 0.06 - - - -
23 · 422 0.06 - - - -
24 ★ 1272 0.04 Irodalom által támogatott hozzárendelés A 1272 cm-1 sávhoz a Combination and overtone bands from fundamental vibrations at 1272 and 1351 cm⁻¹[30] van rendelve. [30] LLM megbízhatóság
25 · 1866 0.04 - - - -
26 ★ 2718 0.04 Irodalom által támogatott hozzárendelés A 2718 cm-1 sávhoz a Combination and overtone bands from fundamental vibrations at 1272 and 1351 cm⁻¹[30] van rendelve. [30] Összesített megbízhatóság
27 · 3836 0.04 - - - -
28 · 3745 0.04 - - - -
29 · 1913 0.03 - - - -
Literature

References

1922 local KG peak-level literature source(s) kept in the candidate pool; peaks 422, 618, 708, 793, 828, 892; groups (ca,al)_o_(ca,al), (si,_al)_o_(si,_al), 1,3_substituted_compound, 131_keto_carbonyl_modes_of_chlorophylls_of_p700.

No. Title DOI Page
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[12] 0816 ftir cm_1 peak wos/arora 等 - 2001 - study of vibrational spectra of polyaniline doped .pdf - -
[13] Worzakowska - 2016 - Thermal behavior, decomposition mechanism and some 10.1007/s10973-016-5603-7 -
[14] Pan 和 Jiang - 2019 - Evaluating the Effects of KCl on Thermal Behavior 10.3390/ma12111826 -
[15] Li 等 - 2013 - Grafting of Amines on Ethanol-Extracted SBA-15 for 10.3390/ma6030981 -
[16] Gouda 等 - 2022 - Fabrication of Chitosan Nanofibers Containing Some 10.3390/polym14102094 -
[17] Dey Sadhu 等 - 2020 - Preparation and characterization of polyanilinea 10.1002/pc.25738 -
[18] Cheng 等 - 2021 - Landfill leachate wastewater treatment to facilita 10.1016/j.chemosphere.2020.127829 -
[19] Barnes 等 - 2016 - Kinetics and mechanism of the OH-radical and Cl-at 10.1039/c6ra21952g -
[20] Baij 等 - 2018 - Time-Dependent ATR-FTIR Spectroscopic Studies on F 10.1002/anie.201712751 -
[21] Ashby 等 - 2013 - The effect of alkyl chain length on the level of c 10.1007/s11051-013-1425-8 -
[22] Armenta 等 - 2007 - Determination of iprodione in agrochemicals by inf 10.1007/s00216-007-1152-z -
[23] Amin 等 - 2022 - Spectroscopic and Physicochemical Investigations o 10.3390/ma15207197 -
[24] Ali 和 Siddiqui - 2023 - Ionic Liquid Functionalized Metal-Organic Framewor 10.1021/acsomega.2c05808 -
[25] AlDayyat 等 - 2021 - Pyrolysis of Solid Waste for Bio-Oil and Char Prod 10.3390/en14133861 -
[26] Nadal 等 - 2018 - A Simple and High-yield Synthesis of Hexadecyl Fer 10.1590/1678-4324-2018170809 -
[27] Abu Zeid 等 - 2017 - Chemistry and Bioactivity of NeoMTA Plus (TM) vers 10.1155/2017/8736428 -
[28] Arjunan 等 - 2012 - Quantum chemical studies and vibrational analysis 10.1016/j.saa.2012.08.053 12
[29] Ramaingam 和 Periandy - 2011 - Vibrational spectroscopy [FTIR and FTRaman] invest 10.1016/j.saa.2010.12.068 8
[30] Arjunan 等 - 2007 - Fourier transform infrared and Raman spectral assi 10.1016/j.saa.2006.09.044 4
[31] Gharekhani 等 - 2017 - Superabsorbent hydrogel made of NaAlg-g-poly(AA-co - 16
[32] Santos 等 - 2023 - Forest by-Product Valorization Pilot-Scale Pinus 10.3390/f14050895 10
[33] Zhou 等 - 2019 - Structural characteristics of humic acids derived 10.1371/journal.pone.0217469 7
[34] Zou 等 - 2022 - Dispersion of sodium phytate on muscovite and the 10.37190/ppmp/154951 7
[35] Pan 等 - 2019 - The Effect of Sodium Alginate on Chlorite and Serp 10.3390/min9030196 11
[36] Gorniak 等 - 2022 - Preformulation Studies of Ezetimibe-Simvastatin So 10.3390/pharmaceutics14050912 8
[37] Sun 等 - 2022 - Experimental Research on the Compression Property 10.3390/buildings12101596 12
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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