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Gasoline discrimination using infrared spectroscopy and virtual samples based on measurement uncertainty.

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Summary

Infrared (IR) spectroscopy offers a feasible method for comparing gasoline samples using virtual samples, achieving high discrimination rates comparable to traditional methods. This non-destructive technique simplifies forensic analysis, especially with portable devices.

Keywords:
Gasoline discriminationInfrared spectroscopyMeasurement uncertaintyPattern recognitionSIMCAVirtual samples

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Area of Science:

  • Analytical Chemistry
  • Spectroscopy
  • Forensic Science

Background:

  • Previous gasoline sample discrimination relied on physicochemical assays or distillation curves, requiring specialized equipment.
  • Infrared (IR) spectroscopy presents a potentially more accessible and in situ alternative for forensic applications.
  • Quantification and comparison of measurement uncertainties for IR spectral data in virtual sample generation are underexplored.

Purpose of the Study:

  • To investigate the feasibility of using IR spectroscopy for a virtual sample-based methodology to compare gasoline samples in pairs.
  • To evaluate the performance of handheld Near-Infrared (NIR) and benchtop Fourier Transform Infrared (FT-IR/FT-NIR) spectrometers.
  • To describe a stepwise procedure for quantifying uncertainties in IR spectral acquisition for virtual sample generation.

Main Methods:

  • Evaluated a handheld NIR device and a dual-range (FT-NIR and FT-IR) benchtop spectrometer.
  • Developed a stepwise procedure to quantify uncertainties in IR spectral acquisition, considering repeatability, intermediate precision, and temperature variations.
  • Employed virtual samples within SIMCA (Soft Independent Modeling of Class Analogy) models for sample discrimination.

Main Results:

  • Complete discrimination rates were achieved for 96.3% (NIR), 93.4% (FT-NIR), and 93.7% (FT-IR) of 1431 gasoline sample pairs.
  • These results are comparable to physicochemical methods (95.7%) and slightly lower than distillation curves (99.2%).
  • The developed uncertainty quantification method aids in understanding IR measurement variability.

Conclusions:

  • IR spectroscopy, particularly with portable devices, provides a viable, non-destructive alternative for gasoline sample comparison.
  • The virtual sample methodology using IR data offers faster, simpler forensic investigations.
  • This approach can be extended to other sample comparison applications in various fields.