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Preprocessing NIR Spectra for Aquaphotomics.

Jean-Michel Roger1,2, Alexandre Mallet3, Federico Marini4

  • 1ITAP, INRAE Montpellier Institut Agro, University Montpellier, 34196 Montpellier, France.

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|October 27, 2022
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Summary
This summary is machine-generated.

Preprocessing near-infrared (NIR) spectra is crucial for accurate analysis, despite the Beer-Lambert law. This review guides users in selecting optimal methods for aquaphotomics by detailing common chemometrics techniques and their applications.

Keywords:
aquaphotomicschemometricsnear infrared spectroscopypreprocessing

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Area of Science:

  • Analytical Chemistry
  • Spectroscopy
  • Chemometrics

Background:

  • Near-infrared (NIR) spectroscopy relies on the Beer-Lambert law relating concentration to absorbance.
  • Measured NIR spectra often contain spurious signals (additive and multiplicative effects) necessitating preprocessing.
  • Aquaphotomics utilizes NIR spectra for water-related analysis, demanding robust data processing.

Purpose of the Study:

  • To review and guide the selection of essential preprocessing methods for NIR spectra within aquaphotomics.
  • To present common chemometrics preprocessing techniques with practical examples.
  • To highlight methods for spectral visualization, resolution enhancement, and reduction of multiplicative effects.

Main Methods:

  • Review of established and emerging NIR spectral preprocessing techniques.
  • Application and illustration of methods using three real-world datasets.
  • Discussion of spectral visualization tools to aid preprocessing choices.
  • Focus on methods for mitigating additive and multiplicative interferences.

Main Results:

  • Preprocessing is essential to correct for spurious signals in NIR spectra.
  • Different preprocessing methods serve distinct purposes, such as ideal absorbance approximation or peak resolution enhancement.
  • Specific techniques are effective for reducing multiplicative effects, though potential pitfalls exist.

Conclusions:

  • Appropriate preprocessing is vital for reliable aquaphotomics analysis using NIR spectroscopy.
  • Understanding the goals of preprocessing (e.g., aquagram establishment vs. peak identification) aids method selection.
  • Careful consideration of method limitations and alternatives is recommended for robust spectral data analysis.