Calibration transfer between different spectrometers by wavelength correspondence

IF 2.7 3区 化学 Q2 CHEMISTRY, ANALYTICAL Vibrational Spectroscopy Pub Date : 2024-02-27 DOI:10.1016/j.vibspec.2024.103667
Erik Tengstrand, Lars Erik Solberg, Katinka Dankel, Tiril Aurora Lintvedt, Nils Kristian Afseth, Jens Petter Wold
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Abstract

In this paper we present a method for transferring calibrations between different spectrometers based on assigning wavelength correspondence. It has been tested for near-infrared (NIR) and Raman spectroscopic instruments, and three examples are included in the paper. The calibration transfer is done in three steps: first wavelength correspondence is established. Second, PLS models are built and tuned for the new spectrometer. Third, the PLS models are slope and bias corrected. The advantages with this approach are that it does not require transfer samples and that there is only one parameter to tune: the number of PLS components. While a few samples with reference values are required for the tuning, it is fewer than methods with multiple parameters that need to be tuned.

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通过波长对应在不同光谱仪之间进行校准转移
本文介绍了一种基于波长对应关系在不同光谱仪之间转移校准的方法。该方法已在近红外(NIR)和拉曼光谱仪器上进行了测试,文中还包括三个实例。校准转移分三步进行:首先建立波长对应关系。其次,为新光谱仪建立和调整 PLS 模型。第三,对 PLS 模型进行斜率和偏差校正。这种方法的优点是不需要转移样本,只需调整一个参数:PLS 成分的数量。虽然在调整时需要一些具有参考值的样本,但这比需要调整多个参数的方法要少。
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来源期刊
Vibrational Spectroscopy
Vibrational Spectroscopy 化学-分析化学
CiteScore
4.70
自引率
4.00%
发文量
103
审稿时长
52 days
期刊介绍: Vibrational Spectroscopy provides a vehicle for the publication of original research that focuses on vibrational spectroscopy. This covers infrared, near-infrared and Raman spectroscopies and publishes papers dealing with developments in applications, theory, techniques and instrumentation. The topics covered by the journal include: Sampling techniques, Vibrational spectroscopy coupled with separation techniques, Instrumentation (Fourier transform, conventional and laser based), Data manipulation, Spectra-structure correlation and group frequencies. The application areas covered include: Analytical chemistry, Bio-organic and bio-inorganic chemistry, Organic chemistry, Inorganic chemistry, Catalysis, Environmental science, Industrial chemistry, Materials science, Physical chemistry, Polymer science, Process control, Specialized problem solving.
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