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weakly matched aromatic organic material with limited evidence for a substituted benzene-type compound

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結果編號: 20250619230528581431115 擁有者: publicuser 評論: 1
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20250619230528581431115 Date: 2025-06-20 02:51:34 Reported by: FTIR.fun Contact: [email protected]

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Top15

Similarity-ranked Top-15 library comparison

Choose matching result groups:
Library spectrum will appear here.
Library spectrum Interactive sample curve Move the pointer to show the vertical guide line.
Top 15 candidates

Reference library candidates

Rank Match % Compound Name Formula / SMILES Library preview Action
Reference candidates load with this Top-15 workbench.

Based on the library matches and evidence above.

Conclusion

weakly matched aromatic organic material with limited evidence for a substituted benzene-type compound

General assessment
-
#113 Initial rank 1 Current rank 1 Library lead match 0.0%
Conclusion
  1. The strongest sample clue is the 1595 cm-1 band, which is compatible with aromatic ring vibrations.
  2. The top library hit, 1-Chloro-2-iodobenzene, is at least consistent at a broad level with an aromatic organic material.
  3. Several upper-ranked candidates contain aromatic rings or substituted aromatic motifs, which is compatible with the observed 1595 cm-1 feature.
Main limitation

All listed library similarities are 0.000, so the nearest hit is not a meaningful spectral match.

Evidence & interpretation
Evidence

Key evidence

資料庫主要匹配
1-Chloro-2-iodobenzene #113 | match 0.0%
材料方向
weakly matched aromatic organic material with limited evidence for a substituted benzene-type compound The current FTIR evidence is too limited to support a firm compound identification. Although the nearest library entry is 1-Chloro-2-iodobenzene, the match confidence is effectively absent and there is no direct or related literature support confirming that assignment. The observed bands at about 1595, 1396, and 1032 cm-1 are more safely interpreted as indicating an organic material with possible aromatic character and a fingerprint-region band consistent with substituted aromatic or C-O/C-X-containing structures, but they do not uniquely establish a halogenated benzene. The most chemically supportable conclusion is therefore a weakly matched aromatic organic material, possibly a substituted benzene-type compound, rather than a confirmed named substance.
Support

Evidence supporting the conclusion

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

  1. The strongest sample clue is the 1595 cm-1 band, which is compatible with aromatic ring vibrations.
  2. The top library hit, 1-Chloro-2-iodobenzene, is at least consistent at a broad level with an aromatic organic material.
  3. Several upper-ranked candidates contain aromatic rings or substituted aromatic motifs, which is compatible with the observed 1595 cm-1 feature.
  4. A band near 1595 cm-1 is consistent with an aromatic ring stretching vibration and supports possible benzene-type character.
  5. The 1032 cm-1 band falls in a crowded fingerprint region that can occur in substituted aromatic compounds, C-O-containing materials, or some halogenated/ether-like organic structures, so it is not uniquely identifying by itself.
  6. The 1396 cm-1 feature is non-specific and does not by itself distinguish among the leading library candidates.
  7. The Top-15 library pattern is chemically mixed, including aromatic halides, aromatic alcohols, nitrile/alcohol compounds, acetal/ether-like compounds, a vinyl chloride/vinyl acetate copolymer, and polyether material, which indicates no coherent high-confidence library direction for this sample.
Limitations

Evidence that limits the conclusion

  • All listed library similarities are 0.000, so the nearest hit is not a meaningful spectral match.
  • There are no supporting group assignments or characteristic supporting peaks linking the sample specifically to 1-Chloro-2-iodobenzene.
  • The observed peaks do not show a distinctive set of bands that would securely confirm aryl chloride, aryl iodide, alcohol, nitrile, ester, or polymer assignments among the competing candidates.
  • The fingerprint-region evidence is too sparse to distinguish between substituted aromatic, oxygenated organic, or other small-molecule organic possibilities.
  • Any halogen assignment remains speculative because characteristic support for C-Cl or C-I is not established from the present peak list.
  • The current data do not show enough characteristic bands to separate a discrete small molecule from possible mixed or impure organic material.
Recommendation

Suggested next verification

  • Recollect the FTIR spectrum over the full range with improved signal quality, especially below 1000 cm-1, where substituted aromatic and carbon-halogen bands are often more informative.
  • Check whether additional bands are present near the aromatic C-H stretching region around 3000 cm-1 and the out-of-plane aromatic substitution region around 900-650 cm-1 to test the substituted benzene possibility.
  • If available, confirm composition with GC-MS or LC-MS for a small-molecule sample, or complementary Raman spectroscopy if aromatic substitution pattern information is needed.
  • If the sample is suspected to be halogenated, elemental screening such as XRF or MS isotope-pattern analysis would help verify the presence of Cl or I before accepting the library hit.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 1032 1.00 - - - -
2 · 1595 0.14 - - - -
3 · 1396 0.13 - - - -
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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The above shows the FTIR analysis results of a DOC file uploaded by a user from UK . The original image is displayed below.11.png Extracted CSV file:tem.csv

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