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aromatic phosphate/ester material consistent with a phosphazene or related polymer, possibly containing oxygen-rich side groups

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Номер на резултат: 20260225041219210704299 Собственик: koteswar Коментари: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20260225041219210704299 Date: Reported by: FTIR.fun Contact: [email protected]

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Top15

Similarity-ranked Top-15 library comparison

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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 phosphate/ester material consistent with a phosphazene or related polymer, possibly containing oxygen-rich side groups

Library direction
Обща увереност
#1597 Initial rank 1 Current rank 1 Library lead match 72.1%
Conclusion
  1. reference library comparison places Poly(diphenoxyphosphazene) (#1597) as the top match (similarity 0.741), with the Top‑15 library consensus emphasizing aromatic and methoxy character.
  2. Direct literature evidence attributes the 914 cm⁻¹ absorption to phosphate P–O–Ar stretching [4] and the 714/1475 cm⁻¹ pair to long alkyl chains [1], both chemically plausible for the candidate.
  3. Related‑literature patterns from excipient mixtures (S2, S5) independently align several peaks (1043, 1116, 1160, 1238, 1603 cm⁻¹) with C–O–C, C–O stretch, and sugar ring vibrations, corroborating the oxygen‑rich fingerprint.
Main limitation

The analogical excipient pattern (polysaccharide/sugar alcohol) conflicts with a pure polyphosphazene assignment; the bands at 1043 cm⁻¹ [2] and 1116 cm⁻¹ appear typical of carbohydrate ring vibrations rather than a phosphazene backbone, pointing toward possible co‑formulated additives or a different family of oxygen‑rich polymers.

Evidence & interpretation
Evidence

Key evidence

Съвпадение по библиотечен водещ
Poly(diphenoxyphosphazene) #1597 | match 72.1%
Посока на материала
aromatic phosphate/ester material consistent with a phosphazene or related polymer, possibly containing oxygen-rich side groups The FTIR spectrum is most consistent with an aromatic phosphate/ester material, likely a poly(diphenoxyphosphazene) polymer or a closely related phosphazene derivative. The spectrum displays bands characteristic of aromatic rings (1603, 1507 cm⁻¹), phenoxy C–O stretching (1238, 1160 cm⁻¹), and phosphate P–O–C vibration (914 cm⁻¹) [4]. Aliphatic C–H stretching and bending modes (714, 1429, 1475 cm⁻¹) are also present, together with C–O single bond absorptions that resemble those of polysaccharides, indicating significant oxygen content and raising the possibility of co‑formulated components or a mixed composition.
Supporting peaks
714 cm-1 753 cm-1 792 cm-1 834 cm-1 914 cm-1 994 cm-1 1009 cm-1 1043 cm-1
Supporting groups
methyl c_o_single_bond aromatic oxygen nitrogen amide c_o_c c_o_stretch
Support

Evidence supporting the conclusion

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

  1. The FTIR spectrum is most consistent with an aromatic phosphate/ester material, likely a poly(diphenoxyphosphazene) polymer or a closely related phosphazene derivative. The spectrum displays bands characteristic of aromatic rings (1603, 1507 cm⁻¹), phenoxy C–O stretching (1238, 1160 cm⁻¹), and phosphate P–O–C vibration (914 cm⁻¹) [4]. Aliphatic C–H stretching and bending modes (714, 1429, 1475 cm⁻¹) are also present, together with C–O single bond absorptions that resemble those of polysaccharides, indicating significant oxygen content and raising the possibility of co‑formulated components or a mixed composition.
  2. reference library comparison places Poly(diphenoxyphosphazene) (#1597) as the top match (similarity 0.741), with the Top‑15 library consensus emphasizing aromatic and methoxy character.
  3. Direct literature evidence attributes the 914 cm⁻¹ absorption to phosphate P–O–Ar stretching [4] and the 714/1475 cm⁻¹ pair to long alkyl chains [1], both chemically plausible for the candidate.
  4. Related‑literature patterns from excipient mixtures (S2, S5) independently align several peaks (1043, 1116, 1160, 1238, 1603 cm⁻¹) with C–O–C, C–O stretch, and sugar ring vibrations, corroborating the oxygen‑rich fingerprint.
  5. The band at 914 cm⁻¹ is consistent with P–O–Ar phosphate vibration [4]; an analogical assignment to C–O stretching in carbohydrate excipient mixtures (S2) is also noted, and the peak could reflect overlapping contributions.
  6. Aromatic ring vibrations at 1603 cm⁻¹ (C=C stretching) and 1507 cm⁻¹ (aromatic skeletal modes) support the presence of substituted benzene rings [5].
  7. The strong absorption at 1238 cm⁻¹ is attributable to aromatic C–O–C stretching (aryl‑O‑aryl), analogous to diaryl ether linkages, fitting the phenoxy side‑groups of polyphosphazenes.
  8. The features around 1160 cm⁻¹ and 1043 cm⁻¹ correspond to C–O single bond and pyranose ring vibrations observed in starch/sugar alcohol excipient mixtures (S2, S5), suggesting a high density of C–O bonds that could originate from phenoxy substituents or carbohydrate‑like impurities.
  9. A prominent band at 714 cm⁻¹ is assigned to long alkyl chain rocking [1], and the methylene scissoring at 1475 cm⁻¹ [1] further indicates aliphatic segments, possibly from polymer backbone or plasticizer residues.
  10. The CH in‑plane deformation at 792 cm⁻¹ [5] and the mono‑substituted benzene out‑of‑plane C–H bending at 753 cm⁻¹ are both in line with mono‑substituted aromatic rings expected for phenoxy phosphazene.
  11. The spectrum also shows absorbances at 1429 cm⁻¹ (C–H bending) and 1009 cm⁻¹ (C–O single bond) [6] that are typical of organic esters and ethers, consistent with the overall functional group pattern.
  12. Major peak assignments include 753: Direct reference: aromatic; ring 6m | Quality: The spectrum edges look truncated or baseline-shifted; 914: Related literature: polysaccharide/sugar alcohol excipient-like pattern; magnesium stearate-like fatty acid salt pattern | Direct reference: aromatic; ring 6m | Quality: The spectrum edges look truncated or baseline-shifted; 1160: Related literature: polysaccharide/sugar alcohol excipient-like pattern | Quality: The spectrum edges look truncated or baseline-shifted; 1183: Related literature: polysaccharide/sugar alcohol excipient-like pattern; magnesium stearate-like fatty acid salt pattern | Direct reference: aromatic; ring 6m | Quality: The spectrum edges look truncated or baseline-shifted.
Limitations

Evidence that limits the conclusion

  • The analogical excipient pattern (polysaccharide/sugar alcohol) conflicts with a pure polyphosphazene assignment; the bands at 1043 cm⁻¹ [2] and 1116 cm⁻¹ appear typical of carbohydrate ring vibrations rather than a phosphazene backbone, pointing toward possible co‑formulated additives or a different family of oxygen‑rich polymers.
  • The direct literature assignment of 753 cm⁻¹ to a sulfur heterocycle [3] is not expected in poly(diphenoxyphosphazene); this assignment likely originates from a chemically dissimilar system and should not be over‑interpreted.
  • The exact material identity cannot be confirmed with high confidence because the library similarity is moderate (0.74) and some prominent bands are more reminiscent of polysaccharide/sugar alcohol excipients than of a phosphazene polymer.
  • The absence of clear P=N stretching markers in the typical 1200–1300 cm⁻¹ region, or their overlap with strong C–O bands, prevents a definitive spectroscopic verification of the phosphazene backbone.
  • The heterogeneity of the direct and analogical literature sources (covering excipient mixtures, catalysts, natural products) reduces the specificity of the peak assignments.
Recommendation

Suggested next verification

  • Confirm the presence of phosphorus and nitrogen by elemental analysis or X‑ray photoelectron spectroscopy to directly support the phosphazene framework.
  • Compare the spectrum with a reference database of pure poly(diphenoxyphosphazene) measured under identical conditions, and perform spectral subtraction if excipient bands are suspected.
  • If the sample is a pharmaceutical formulation, extract the active material or use thermogravimetric analysis to assess organic/inorganic content and identify potential carbohydrate diluents.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 ★ 753 1.00 Присвояване, подкрепено от литература Лентата при 753 cm-1 е присвоена на mono substituted benzene ring[19]. [19] Увереност на LLM
2 ★ 914 0.88 Присвояване по аналогия от литературата Лентата при 914 cm-1 е присвоена на polysaccharide/sugar alcohol excipient like pattern[25][26][S5]. [25], [26], [S5] Увереност на LLM
3 ★ 1160 0.80 Присвояване по аналогия от литературата Лентата при 1160 cm-1 е присвоена на polysaccharide/sugar alcohol excipient like pattern[25][26][S5]. [25], [26], [S5] Увереност на LLM
4 ★ 1183 0.73 Присвояване по аналогия от литературата Лентата при 1183 cm-1 е присвоена на polysaccharide/sugar alcohol excipient like pattern[25][26][S5]. [25], [26], [S5] Увереност на LLM
5 ★ 834 0.61 Присвояване, подкрепено от литература Лентата при 834 cm-1 е присвоена на aromatic[27]. [27] Увереност на LLM
6 ★ 1507 0.60 Присвояване, подкрепено от литература Лентата при 1507 cm-1 е присвоена на aromatic[29]. [29] Обща увереност
7 ★ 1238 0.60 Присвояване, подкрепено от литература Лентата при 1238 cm-1 е присвоена на ar o ar[21]. [21] Обща увереност
8 ★ 714 0.56 Присвояване, подкрепено от литература Лентата при 714 cm-1 е присвоена на long alkyl chain[1]. [1] Обща увереност
9 ★ 1116 0.50 Присвояване по аналогия от литературата Лентата при 1116 cm-1 е присвоена на polysaccharide/sugar alcohol excipient like pattern[25][26][S5]. [25], [26], [S5] Увереност на LLM
10 ★ 792 0.41 Присвояване, подкрепено от литература Лентата при 792 cm-1 е присвоена на ch in plane deformation[5]. [5] Обща увереност
11 ★ 1603 0.39 Присвояване, подкрепено от литература Лентата при 1603 cm-1 е присвоена на c=c bonds in aromatic ring[23]. [23] Увереност на LLM
12 ★ 1475 0.34 Присвояване, подкрепено от литература Лентата при 1475 cm-1 е присвоена на long alkyl chain[1]. [1] Обща увереност
13 ★ 994 0.31 Присвояване, подкрепено от литература Лентата при 994 cm-1 е присвоена на c s single bond[8]. [8] Увереност на LLM
14 ★ 1009 0.31 Присвояване, подкрепено от литература Лентата при 1009 cm-1 е присвоена на C-O single bond[20]. [20] Обща увереност
15 ★ 1429 0.24 Присвояване, подкрепено от литература Лентата при 1429 cm-1 е присвоена на alkyl C-H[28]. [28] Обща увереност
16 ★ 1572 0.24 Присвояване, подкрепено от литература Лентата при 1572 cm-1 е присвоена на aromatic[22]. [22] Обща увереност
17 · 1447 0.23 - - - -
18 ★ 1623 0.18 Присвояване, подкрепено от литература Лентата при 1623 cm-1 е присвоена на aromatic[13]. [13] Увереност на LLM
19 ★ 1043 0.17 Присвояване, подкрепено от литература Лентата при 1043 cm-1 е присвоена на pyranose cycles[2]. [2] Обща увереност
Literature

References

1326 local KG peak-level literature source(s) kept in the candidate pool; peaks 714, 753, 792, 834, 914, 994; groups 1,2,3_tri_substituted, 1,3_substituted_compound, 2_no, >c=c<.

No. Title DOI Page
[1] Asghar 等 - 2011 - Comparative Solid Phase Photocatalytic Degradation 10.1155/2011/461930 -
[2] Sorokin 等 - 2023 - Carboxymethyl Cellulose-Based Polymers as Promisin 10.3390/polym15030649 -
[3] Refat 等 - 2021 - SYNTHESIS, CHARACTERIZATION, THERMAL ANALYSIS AND 10.4314/bcse.v35i1.11 -
[4] Que 等 - 2023 - Phosphorus-Containing Polybenzoxazine Aerogels wit 10.3390/ijms24054314 -
[5] Khudaida 等 - 2022 - Microparticle Production of Active Pharmaceutical 10.3390/cryst12070922 -
[6] Gregorio 等 - 2017 - Analysis of human bodily fluids on superabsorbent 10.1016/j.talanta.2016.10.061 -
[7] Franca 等 - 2020 - Monitoring diclofenac adsorption by organophilic a 10.1016/j.envpol.2013.04.012 -
[8] Delgado 等 - 2019 - Ni-thiosaccharinate complexes Synthesis, characte 10.1016/j.ica.2019.04.040 -
[9] Baibarac 等 - 2017 - Influence of single-walled carbon nanotubes enrich 10.1016/j.eurpolymj.2017.01.015 -
[10] Ashurov 等 - 2021 - Characterization of polysaccharides from Eremurus 10.21285/2227-2925-2021-11-2-281-289 -
[11] 0816 ftir cm_1 peak wos/leslie 等 - 1996 - encapsulation of hemoglobin in a bicontinuous cubi.pdf - -
[12] Solihat 等 - 2020 - Microwave assisted dilute organic acid pre-treatme 10.1088/1757-899x/935/1/012046 -
[13] Olanipekun 等 - 2014 - Adsorption of lead over graphite oxide 10.1016/j.saa -
[14] Meng 等 - 2019 - Preparation of aminated chitosan microspheres by o 10.1098/rsos.182226 -
[15] Armenta 等 - 2007 - Determination of iprodione in agrochemicals by inf 10.1007/s00216-007-1152-z -
[16] AlDayyat 等 - 2021 - Pyrolysis of Solid Waste for Bio-Oil and Char Prod 10.3390/en14133861 -
[17] Abdolahi 等 - 2012 - Synthesis of Uniform Polyaniline Nanofibers throug 10.3390/ma5081487 -
[18] Bhanthumnavin 等 - 2016 - Surface modification of bacterial cellulose membra 10.1016/j.surfcoat.2016.06.035 -
[19] Ahmad 等 - 2020 - Green Synthesis and Characterization of Zinc Oxide 10.3390/biom10030425 -
[20] Thampraphaphon 等 - 2022 - High Potential Decolourisation of Textile Dyes fro 10.3390/microorganisms10050992 -
[21] Cheng 等 - 2023 - The construction of an efficient magnesium-lithium 10.1039/d3ra04258h -
[22] Jevremovic 等 - 2014 - Investigation of the effect of acid dopant on the 10.1016/j.cap.2014.06.018 -
[23] Ceretti 等 - 2022 - Thermal and Thermal-Oxidative Molecular Degradatio 10.3390/su142315488 -
[24] Arivazhagan 和 Rexalin - 2013 - Vibrational spectra, UV-vis spectral analysis and 10.1016/j.saa.2013.01.029 6
[25] Ledeti 等 - 2020 - Stability and Compatibility Studies of Levothyroxi 10.3390/pharmaceutics12010058 6
[26] Kert 等 - 2021 - Application of Fragrance Microcapsules onto Cotton 10.3390/coatings11101181 13
[27] Wen 等 - 2018 - A novel oligomer containing DOPO and ferrocene gro 10.1016/j.polymdegradstab.2018.08.010 8
[28] Yanti 等 - 2021 - Properties and Application of Edible Modified Bact 10.3390/polym13203570 7
[29] Blindheim 和 Ruwoldt - 2023 - The Effect of Sample Preparation Techniques on Lig 10.3390/polym15132901 5
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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