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Quality control of spectroscopic data in non-targeted analysis : Development of a multivariate control chart

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2022

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Lörchner, Carolin
Berger, Felix
Fauhl-Hassek, Carsten
Glomb, Marcus A.
Esslinger, Susanne

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Food Control. Elsevier. 2022, 133(Part A), 108601. ISSN 0956-7135. eISSN 1873-7129. Available under: doi: 10.1016/j.foodcont.2021.108601

Zusammenfassung

In the presented study, an easy to implement workflow based on the evaluation of a quality control sample in non-targeted analysis (outlier detection and time related trend) is proposed for the first time. The novel concept was developed and demonstrated with Fourier transform-midinfrared spectroscopy using a rapeseed oil as quality control sample. Different data evaluation strategies for outlier detection were tested and compared: (i) principal component analysis (PCA), (ii) PCA combined with Hotelling's T-squared distribution and Q-residuals for data assessment as well as (iii) various outlier score-based methods. The build models were challenged by varying measurement and storage conditions to verify the applicability of the three evaluation types (i-iii) to identify these artificially induced variations as outliers. Analogous to a control chart in targeted analysis warning and action limits (numerical decision criteria) were calculated using outlier score-based methods. The best results were achieved by the four outlier score-based methods (pre-period n = 25), where 100 % of the deliberately generated outliers were identified as such.

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ISO 690LÖRCHNER, Carolin, Martin HORN, Felix BERGER, Carsten FAUHL-HASSEK, Marcus A. GLOMB, Susanne ESSLINGER, 2022. Quality control of spectroscopic data in non-targeted analysis : Development of a multivariate control chart. In: Food Control. Elsevier. 2022, 133(Part A), 108601. ISSN 0956-7135. eISSN 1873-7129. Available under: doi: 10.1016/j.foodcont.2021.108601
BibTex
@article{Lorchner2022Quali-55587,
  year={2022},
  doi={10.1016/j.foodcont.2021.108601},
  title={Quality control of spectroscopic data in non-targeted analysis : Development of a multivariate control chart},
  number={Part A},
  volume={133},
  issn={0956-7135},
  journal={Food Control},
  author={Lörchner, Carolin and Horn, Martin and Berger, Felix and Fauhl-Hassek, Carsten and Glomb, Marcus A. and Esslinger, Susanne},
  note={Article Number: 108601}
}
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