Felipe Bachion de Santana

Non-destructive fraud detection in rosehip oil by MIR spectroscopy and chemometrics.

Rosehip oil (Rosa eglanteria L.) is an important oil in the food, pharmaceutical and cosmetic industries. However, due to its high added value, it is liable to adulteration with other cheaper or lower quality oils. With this perspective, this work provides a new simple, fast and accurate methodology using mid-infrared (MIR) spectroscopy and partial least squares discriminant analysis (PLS-DA) as a means to discriminate authentic rosehip oil from adulterated rosehip oil containing soybean, corn and sunflower oils in different proportions. The model showed excellent sensitivity and specificity with 100% correct classification. Therefore, the developed methodology is a viable alternative for use in the laboratory and industry for standard quality analysis of rosehip oil since it is fast, accurate and non-destructive.

Quantification of adulterations in extra virgin flaxseed oil using MIR and PLS

This paper proposes a new method for the quantitative analysis of soybean oil (SO) and sunflower oil (SFO) as adulterants in extra virgin flaxseed oil (EFO) by applying Mid Infrared Spectroscopy (MIR) associated with chemometric technique of Partial Least Squares (PLS). The PLS models were built in accordance with standard method ASTM E1655-05 and these showed good correlation between the reference values and those calculated using the PLS models with low error values, with R = 0.998 for SFO and R = 0.999 for SO in EFO. These models were validated analytically in accordance with Brazilian and international guidelines through the estimate of figures of merit parameters, thus showing an effective and feasible method to control the quality of extra virgin flaxseed oil.

Fast Classification of Different Oils and Routes Used in Biodiesel Production Using Mid Infrared Spectroscopy and PLS2-DA

This work aimed at employing partial least square discriminant analysis (PLS2-DA), allied to mid-infrared (MIR) spectroscopy as an analytical method for simultaneous classification of biodiesels from different oils (soybean and used frying oil) and routes (methylic and ethylic). The evaluation of the model was verified through values of sensitivity and specificity for each parameter, in the interest class. PLS2-DA model showed 100% correct classification in the discrimination of types of biodiesels. Therefore, the proposed methodology is fast, because it allows simultaneous classification of different types of biodiesels. Consequently, it can be used in quality control of this type of biofuel.

Use of Mass Spectrometry with Electrospray Ionization and Exploratory Analysis for Classification of Extra Virgin Olive Oil Adulterated with Vegetable Oils

Due to the economic value and health benefits of the extra virgin olive oil (EVOO), this product is mainly the subject of adulteration by addition of cheaper vegetable oils. Thus, this study evaluated the detection of extra virgin olive samples oil adulterated with oils of canola, sunflower, corn and soybeans through exploratory multivariate analysis. The oil fingerprints were obtained by mass spectrometry with electrospray ionization in positive ion mode (ESI(+)-MS). The mass spectrometry data were analyzed by Principal Component Analysis (PCA) and Hierarchical Cluster Analysis (HCA). Through the analysis of the loadings obtained in the PCA, it was possible to identify the ratio m/z most important for distinguishing authentic and adulterated oils, as well as the composition related with these samples. Authentic and adulterated samples were classified into different groups by the two methods, indicating that the developed methodologies are alternatives for the quality control of extra virgin olive oils.

Development and Validation of PLS Models for Quantification of Biodiesels Content from Waste Frying Oil in Diesel by HATR- MIR

Resumo: Este trabalho apresenta o desenvolvimento e a validacao de dois modelos PLS para quantificacao de biodiesel metilico e biodiesel etilico provenientes de oleos de fritura em misturas com diesel empregando dados de espectroscopia no infravermelho medio. A exatidao dos modelos PLS mostraram excelente desempenho com baixos valores de RMSEC, RMSECV e RMSEP. Alem disso, a exatidao foi comprovada pela avaliacao da regiao de elipse de confianca. O metodo foi validado de acordo com as diretrizes internacionais e nacionais pela estimativa de figuras de merito, tais como exatidao, precisao, linearidade, seletividade, sensibilidade analitica, limites de deteccao e quantificacao e erro sistematico. Uma excelente correlacao foi observada entre os valores reais e previstos do conjunto de previsao (R = 0,9999) e os modelos nao apresentaram erros sistematicos conforme a norma ASTM E1655. Os modelos propostos utilizam uma unica faixa espectral permitindo a determinacao de biodiesel em mistura com diesel na faixa de concentracao entre 1,00 e 30,00% (v/v), em ambos os modelos. Assim, as metodologias propostas foram validadas sem a necessidade de escolher faixas espectrais se comparado com as normas pertinentes que regulamentam a determinacao do teor de biodiesel em mistura com diesel. Palavras-chave: Biodiesel; oleo de fritura; espectroscopia no infravermelho; calibracao multivariada; PLS; validacao analitica.