Minimal-Invasive Analytical Method and Data Fusion: an Alternative for Determination of Cu, K, Sr, and Zn in Cocoa Beans
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Minimal-Invasive Analytical Method and Data Fusion: an Alternative for Determination of Cu, K, Sr, and Zn in Cocoa Beans Raimundo Rafael Gamela 1 & Edenir Rodrigues Pereira-Filho 1 & Fabíola Manhas Verbi Pereira 2,3 Received: 15 October 2020 / Accepted: 21 October 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract In the present study, a minimal-invasive analytical method for determination of Cu, K, Sr, and Zn in cocoa beans was performed using energy X-ray fluorescence (EDXRF) and laser-induced breakdown spectroscopy (LIBS) combined with multivariate calibration. Partial least squares (PLS) chemometric technique was applied to modeling the data, and inductively coupled plasma optical emission spectrometry (ICP OES) technique was the reference method for the chemical elements concentration levels, after microwave acid mineralization. The figures of merit estimated for Cu, Sr, Zn, and K showed good performance, with acceptable trueness values (85–120%). Data fusion strategy between EDXRF and LIBS data was used to enhance the predictive capability of K. In addition, lower standard error of cross-validation (SECV) (872 mg kg−1) was obtained, showing better performance than those obtained by individual data. Keywords Chemometrics . Partial least squares . Food samples . Nutrients . Spectroanalytical techniques . Direct solid analysis
Introduction Elements mass fraction in food matrices have been commonly determined by different spectroanalytical techniques based on plasma, such as inductively coupled plasma optical emission spectrometry (ICP OES) (Villa et al. 2015; Mir-Marqués et al. 2015; Mir-Marqués et al. 2016; Costa et al. 2019a) and inductively coupled plasma-mass spectrometry (ICP-MS) (Chevallier et al. 2015; Mir-Marqués et al. 2016) due to its high sensitivity and multi-elemental capability. However, these analytical instrumental techniques usually require a sample pre-treatment procedure employing acid mineralization with the help of oxidizing reagents (hydrogen peroxide, for instance). These procedures are most used in the sample preparation, presenting some drawbacks, such as risk
* Fabíola Manhas Verbi Pereira [email protected] 1
Group of Applied Instrumental Analysis, Department of Chemistry, Federal University of São Carlos, São Carlos, SP 13560-270, Brazil
2
Group of Alternative Analytical Approaches (GAAA), Bioenergy Research Institute (IPBEN), Institute of Chemistry, São Paulo State University (UNESP), Araraquara, SP 14800-060, Brazil
3
National Institute of Alternative Technologies for Detection Toxicological Assessment and Removal of Micropollutants and Radioactive Substances (INCT-DATREM), Araraquara, São Paulo State 14800-060, Brazil
of contamination of the samples, low analytical frequency, and use of concentrated acid, which can affect the analytical blank and the accuracy of the results (Korn et al. 2008; Ferreira et al. 2010). All these observations make less attractive the use of acid mineralization for the determination of macro- and micronutrient
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