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Calibration Transfer Based on Affine Invariance for NIR without Transfer Standards.

Yuhui Zhao1, Ziheng Zhao2, Peng Shan3

  • 1School of Computer Science and Engineering, Northeastern University, Shenyang 110819, China. yuhuizhao@neuq.edu.cn.

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|May 12, 2019
PubMed
Summary

A new calibration transfer method, CTAI, uses affine invariance for near-infrared (NIR) spectroscopy. This standard-sample-free approach improves accuracy and robustness in spectral data analysis.

Keywords:
affine invariancecalibration transfermultivariate calibrationnear-infrared (NIR) spectroscopypartial least squares (PLS)

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Area of Science:

  • Analytical Chemistry
  • Spectroscopy

Background:

  • Calibration transfer is crucial for near-infrared (NIR) spectroscopy applications.
  • Existing methods often rely on expensive and difficult-to-obtain standard samples.

Purpose of the Study:

  • To propose a novel calibration transfer method, CTAI, that avoids the need for transfer standards.
  • To enable accurate spectral data adjustment between different instruments using affine transformation.

Main Methods:

  • CTAI utilizes affine invariance and establishes a partial least squares (PLS) model on the master instrument.
  • It computes regression coefficients and calculates angles and biases between master and slave instruments.
  • Affine transformation is applied for predicting new samples, adjusting for instrument differences.

Main Results:

  • CTAI demonstrated superior robustness and achieved the best Root Mean Square Error of test sets (RMSEPs) across two NIR spectral datasets.
  • Statistical analysis confirmed CTAI's general superiority or equivalence to other methods.

Conclusions:

  • The proposed CTAI method offers an effective standard-sample-free solution for calibration transfer in NIR spectroscopy.
  • CTAI provides a robust and accurate approach for adjusting spectral data between different instruments.