Calibration sets selection strategy for the construction of robust PLS models for prediction of biodiesel/diesel blends physico-chemical properties using NIR spectroscopy

Anna Palou, Aira Miro, Marcelo Blanco, Rafael Larraz, José Francisco Gómez, Teresa Martínez, Josep Maria González, Manel Alcalà

Research output: Contribution to journalArticleResearchpeer-review

19 Citations (Scopus)

Abstract

© 2017 Even when the feasibility of using near infrared (NIR) spectroscopy combined with partial least squares (PLS) regression for prediction of physico-chemical properties of biodiesel/diesel blends has been widely demonstrated, inclusion in the calibration sets of the whole variability of diesel samples from diverse production origins still remains as an important challenge when constructing the models. This work presents a useful strategy for the systematic selection of calibration sets of samples of biodiesel/diesel blends from diverse origins, based on a binary code, principal components analysis (PCA) and the Kennard-Stones algorithm. Results show that using this methodology the models can keep their robustness over time. PLS calculations have been done using a specialized chemometric software as well as the software of the NIR instrument installed in plant, and both produced RMSEP under reproducibility values of the reference methods. The models have been proved for on-line simultaneous determination of seven properties: density, cetane index, fatty acid methyl esters (FAME) content, cloud point, boiling point at 95% of recovery, flash point and sulphur.
Original languageEnglish
Pages (from-to)119-126
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume180
DOIs
Publication statusPublished - 5 Jun 2017

Keywords

  • Biodiesel/diesel blends
  • Calibration sets selection
  • Near infrared spectroscopy
  • Partial least squares regression
  • Robustness

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