Handheld and benchtop vis/NIR spectrometer combined with PLS regression for fast prediction of cocoa shell in cocoa powder

M. M. Oliveira, A. T. Badaró, C. A. Esquerre, M. Kamruzzaman, D. F. Barbin

Research output: Contribution to journalArticlepeer-review


The fermented and dried cocoa beans are peeled, either before or after the roasting process, as peeled nibs are used for chocolate production, and shell content in cocoa powders may result from economically motivated adulteration (EMA), cross-contamination or misfits in equipment in the peeling process. The performance of this process is carefully evaluated, as values above 5% (w/w) of cocoa shell can directly affect the sensory quality of cocoa products. In this study chemometric methods were applied to near-infrared (NIR) spectra from a handheld (900–1700 nm) and a benchtop (400–1700 nm) spectrometers to predict cocoa shell content in cocoa powders. A total of 132 binary mixtures of cocoa powders with cocoa shell were prepared at several proportions (0 to 10% w/w). Partial least squares regression (PLSR) was used to develop the calibration models and different spectral preprocessing were investigated to improve the predictive performance of the models. The ensemble Monte Carlo variable selection (EMCVS) method was used to select the most informative spectral variables. Based on the results obtained with both benchtop (R2P = 0.939, RMSEP = 0.687% and RPDP = 4.14) and handheld (R2P = 0.876, RMSEP = 1.04% and RPDP = 2.82) spectrometers, NIR spectroscopy combined with the EMCVS method proved to be a highly accurate and reliable tool for predicting cocoa shell in cocoa powder. Even with a lower predictive performance than the benchtop spectrometer, the handheld spectrometer has potential to specify whether the amount of cocoa shell present in cocoa powders is in accordance with the Codex Alimentarius specifications.

Original languageEnglish (US)
Article number122807
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
StatePublished - Oct 5 2023


  • Benchtop spectrometer
  • Chemometrics
  • Cocoa shell
  • Handheld spectrometer
  • Near infrared

ASJC Scopus subject areas

  • Analytical Chemistry
  • Instrumentation
  • Atomic and Molecular Physics, and Optics
  • Spectroscopy


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