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oxygenated organic material with carbonyl functionality and possible amine-containing aliphatic groups

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結果番号: 20250416100556356152852 所有者: Kamila コメント: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20250416100556356152852 Date: 2025-04-17 00:54:22 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 material with carbonyl functionality and possible amine-containing aliphatic groups

General assessment
-
#42094 Initial rank 1 Current rank 1 Library lead match 0.0%
Conclusion
  1. A strong band at 1719 cm-1 supports the presence of carbonyl functionality, such as carboxylic acid, ester, or related oxygenated groups.
  2. Bands at 2862, 2922, and 2952 cm-1 support aliphatic C-H stretching from alkyl groups.
  3. Broad absorption around 3171-3405 cm-1, together with multiple higher-wavenumber features, is compatible with O-H and/or N-H containing material, although the exact origin remains uncertain.
Main limitation

The library match quality is extremely weak: the reported top candidate and all other leading entries have similarity 0.000, so the named compound is not directly supported by the retrieval score.

Evidence & interpretation
Evidence

Key evidence

ライブラリリードマッチ
2-[2-(bis(carboxymethyl)amino)ethyl-(carboxymethyl)amino]acetic acid #42094 | match 0.0%
材料の方向性
oxygenated organic material with carbonyl functionality and possible amine-containing aliphatic groups The current FTIR evidence does not support a firm assignment to the library top hit, 2-[2-(bis(carboxymethyl)amino)ethyl-(carboxymethyl)amino]acetic acid. The spectrum is better described more cautiously as an oxygenated organic material showing carbonyl absorption together with aliphatic C-H bands and broad O-H/N-H region intensity. A band near 1719 cm-1 supports a carbonyl-containing component, while 2862-2952 cm-1 indicates alkyl C-H stretching. However, the reference library comparison is effectively non-discriminating because all top similarities are 0.000, and neither direct reference evidence nor related literature provides confirming support. In addition, several unusual high-wavenumber features and weakly interpretable bands prevent a narrower chemically honest conclusion.
Support

Evidence supporting the conclusion

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

  1. A strong band at 1719 cm-1 supports the presence of carbonyl functionality, such as carboxylic acid, ester, or related oxygenated groups.
  2. Bands at 2862, 2922, and 2952 cm-1 support aliphatic C-H stretching from alkyl groups.
  3. Broad absorption around 3171-3405 cm-1, together with multiple higher-wavenumber features, is compatible with O-H and/or N-H containing material, although the exact origin remains uncertain.
  4. Bands in the 1017-1261 cm-1 region are consistent with C-O and/or C-N single-bond stretching in an oxygenated organic sample.
  5. The most evident sample features are a carbonyl-region band at 1719 cm-1, aliphatic C-H stretches at 2862, 2922, and 2952 cm-1, and broad intensity across 3171-3405 cm-1 with additional high-wavenumber O-H/N-H-like features.
  6. Bands at 1220 and 1261 cm-1 are consistent with C-O and/or C-N contributions in an oxygenated organic matrix, but they are not specific enough on their own to identify a particular chelating acid or heterocycle.
  7. The top-15 library list is chemically inconsistent and includes polycarboxylated amines, hydrates/borates, highly aromatic ionic dyes, and a silane, which indicates that the retrieval pattern is weak and should not be treated as identifying.
  8. The top library label is a polycarboxylated amine, but the sample lacks a convincing, coherent set of supporting reference-based features needed to claim that specific compound.
Limitations

Evidence that limits the conclusion

  • The library match quality is extremely weak: the reported top candidate and all other leading entries have similarity 0.000, so the named compound is not directly supported by the retrieval score.
  • The library consensus direction of "methyl / nitrogen heterocycle" is not convincingly matched by the observed spectrum because clear aromatic or heterocycle-defining band patterns are not established from the current peak list.
  • Bands at 1813 and 1877 cm-1, and features above 3500 cm-1, complicate interpretation and are not readily explained by the specific top library compound alone.
  • The present data do not distinguish confidently among carboxylic acid, ester, salt, hydrated oxygenated material, or a mixture containing more than one component.
  • Possible amine-containing functionality is suggested only indirectly from the library pattern and mid-infrared fingerprint region; it is not confirmed by independent reference support.
  • The high-wavenumber features at 3591-3819 cm-1 may reflect free O-H, moisture, inorganic hydroxyl-containing contamination, or instrumental/background contributions.
  • Because no coherent direct or literature-supported match is available, the result should remain at a broad material-direction level rather than a specific entity claim.
Recommendation

Suggested next verification

  • Recollect the FTIR spectrum after careful drying and background renewal to check whether the multiple sharp high-wavenumber features and the 2331 cm-1 region are due to moisture or atmospheric CO2 contributions.
  • Inspect the carbonyl region at higher spectral quality to determine whether the 1719, 1813, and 1877 cm-1 bands represent one compound, an anhydride-like feature set, or overlapping components from a mixture.
  • If this sample is suspected to be a polycarboxylated amine or chelating agent, confirm by complementary analysis such as ATR-FTIR repeat measurement, Raman, and preferably mass spectrometry or NMR.
  • If inorganic content is possible, run elemental analysis or XRF/ICP to test whether the sample includes a salt or hydrate rather than a purely organic carbonyl compound.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 1398 1.00 - - - -
2 · 858 0.77 - - - -
3 · 1102 0.65 - - - -
4 · 927 0.47 - - - -
5 · 1719 0.43 - - - -
6 · 993 0.40 - - - -
7 · 1261 0.40 - - - -
8 · 2922 0.39 - - - -
9 · 785 0.35 - - - -
10 · 2952 0.31 - - - -
11 · 1017 0.29 - - - -
12 · 2862 0.26 - - - -
13 · 729 0.24 - - - -
14 · 1634 0.24 - - - -
15 · 3405 0.23 - - - -
16 · 3819 0.18 - - - -
17 · 1220 0.18 - - - -
18 · 3768 0.17 - - - -
19 · 2331 0.17 - - - -
20 · 2093 0.17 - - - -
21 · 3626 0.16 - - - -
22 · 2761 0.15 - - - -
23 · 2725 0.14 - - - -
24 · 2270 0.14 - - - -
25 · 3689 0.14 - - - -
26 · 1877 0.14 - - - -
27 · 1813 0.13 - - - -
28 · 2636 0.12 - - - -
29 · 3171 0.12 - - - -
30 · 3591 0.12 - - - -
31 · 2561 0.12 - - - -
32 · 2490 0.12 - - - -
33 · 2691 0.11 - - - -
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): [(650, 4000)]

Raw spectrum without baseline correction or other processing:

Sample spectrum image
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