A review of multivariate calibration methods applied to biomedical analysis

Escandar, Graciela M.; Damiani, Patricia C.; Goicoechea, Héctor C.; Olivieri, Alejandro C.

doi:10.1016/j.microc.2005.07.001

Cited by 88 publications

(44 citation statements)

References 149 publications

(118 reference statements)

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“…This only strengthens the importance of reducing the experimental noise, linearity and non-linearities, enabling the construction of models with a variable set larger than the number of samples. Typically, PLS provide suitable models with a smaller number of principal components compared to principal component regression (PCR) (Pasquini, 2003, Escandar, Damiani, Goicoechea, & Olivieri, 2006, Maluf, Pontarolo, Cordeiro, Nagata, & PeraltaZamora, 2010.…”

Section: Multivariate Analysis Methodsmentioning

confidence: 99%

<b>Investigation of NIR spectra pre-processing methods combined with multivariate regression for determination of moisture in powdered industrial egg

et al. 2018

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ABSTRACT. High productivity and meantime perishability of in natura eggs, make powdered egg attractive for patisseries and pasta industries. Water reduction in 65%, extends shelf life from 1 to 12 months, preventing also Salmonella. Maximum powdered egg moisture allowed by Brazilian law is 6.0% (w w -1 ). However, its determination by reference technique (oven at 105 º C for 8 hour) is lengthy for processing industry. Therefore, the purpose of this study was to investigate the influence of several spectral pre-processing techniques in the application of near-infrared spectroscopy associated with chemometrics models for determination of moisture content in powdered egg, without the need of sample preparation and destruction, held at 0.5 min. Several pre-treatment techniques were evaluated to ensure spectral data reliability such as: standard normal variation; multiplicative scatter correction; smoothing and detrend. The principal component regression (PCR) and partial least squares (PLS) were evaluated with and without pre-treatment. The best results were observed in NIR/PLS model (49 samples), providing an adequate correlation (r) of 0.96, for cross-validation. Using 21 samples as prediction set, NIR/PLS showed relative error (RE) < 2.0%, compared to primary methods oven and thermobalance, indicating to be suitable for industrial quality control.Keywords: chemometrics, near-infrared spectroscopy (NIRS), thermobalance, oven reference method, calibration model, PLS.Investigação de métodos de pré-processamento em espectros NIR combinados com regressão multivariada para determinação de umidade em ovo em pó industrial RESUMO. A alta produtividade e perecibilidade dos ovos in natura torna o ovo em pó atrativo para o uso em confeitarias e indústrias de massas. A redução em 65% de água estende a vida de prateleira do produto de 1 para 12 meses, prevenindo a Salmonella. Pela legislação brasileira, a umidade máxima permitida para o ovo desidratado é de 6% (m m -1). Entretanto, sua determinação por técnica de referência (estufa a 105ºC por 8h) demanda um tempo muito longo para seu uso em processo. Portanto, este estudo teve como propósito avaliar a viabilidade da aplicação da espectroscopia do infravermelho próximo, associada a modelos quimiométricos na determinação da umidade do ovo em pó, feita em 0,5 min., sem a necessidade do preparo e nem destruição de amostra. Pré-tratamentos foram avaliados com intuito de aumentar a confiabilidade dos dados espectrais do modelo de calibração: variação de padrão normal; correção multiplicativa de sinal; e alisamentos. Regressões por componentes principais (PCR) e por mínimos quadrados parciais (PLS) foram avaliadas, juntamente com os pré-tratamentos. Os melhores resultados foram observados na modelagem PLS (49 espectros), apresentando um coeficiente de correlação (r) de 0,96 para a validação cruzada. O conjunto preditor (21 amostras) mostrou um erro relativo (ER) < 2,0% para o modelo NIR/PLS, comparado à estufa e à termobalança, mostrando-se adequado para o controle de qualidade indu...

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Section: Multivariate Analysis Methodsmentioning

confidence: 99%

<b>Investigation of NIR spectra pre-processing methods combined with multivariate regression for determination of moisture in powdered industrial egg

et al. 2018

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“…12 Additionally, several chromatographic methods based on UV-Vis detection have been recently validated, [13][14][15] including micellar electrokinetic chromatography (MEKC) 16 and high performance thinlayer chromatography (HPTLC). 17 Even with several reports attesting to the suitability of multivariate spectroscopic routines for the quality control of pharmaceutical products, 7 studies involving AZT-3TC associations were not found in the current specialized literature. To the best of our knowledge, just one article reported the spectrophotometric determination of this association using a derivative method.…”

Section: Introductionmentioning

confidence: 96%

Multivariate spectroscopic determination of the lamivudine-zidovudine association

Cordeiro¹,

Nagata²,

Messerschmidt³

et al. 2011

J. Braz. Chem. Soc.

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A determinação espectroscópica multivariada da associação lamivudina-zidovudina foi realizada por regressão de mínimos quadrados parciais. O modelo foi desenvolvido a partir de 20 misturas sintéticas utilizando-se dados espectrais centrados na média adquiridos entre 190 e 350 nm e 3 variáveis latentes. A validação externa foi realizada a partir de 6 misturas sintéticas, observando-se erros médios de previsão de aproximadamente 1%. Na análise de medicamentos foram obtidos bons resultados, com erros de previsão inferiores a 10%. A metodologia multivariada foi validada de acordo com os critérios do International Conference on Harmonization (ICH), demonstrando precisão, exatidão e robustez compatíveis com a legislação vigente.The multivariate spectroscopic determination of lamivudine-zidovudine associations was carried out by partial least square regression (PLS). This model was developed from 20 synthetic mixtures using mean-centered spectral data acquired from 190 to 350 nm and with 3 latent variables. External validation was performed with 6 synthetic mixtures providing prediction errors close to 1%. Moreover, the analysis of commercial drugs showed good results with prediction errors lower than 10%. The multivariate methodology was validated according to International Conference on Harmonization (ICH) criteria, demonstrating precision, accuracy and robustness within legal requirements.

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“…The PLS has a high potential as a calibration-prediction methodology for processing absorbance signals of drugs (Ghasemi and Vosough, 2002;Rohman et al, 2013). The PLS has several advantages such as it employs full spectral data that a critical for the resolution of multicomponent mixtures, analytical procedures can be carried out in a short time, usually with no sample clean-up or physical separation and PLS calibration models ignore the concentrations of all other components except a selected analytes of interest in the studied samples (Escandar et al, 2006).…”

Section: Introductionmentioning

confidence: 99%

Simultaneous Determination of Sulfamethoxazole and Trimethoprim Using UV Spectroscopy in Combination with Multivariate Calibration

Rohman¹,

Silawati²,

Sudjadi³

et al. 2015

J. of Medical Sciences

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The objective of this study is to evaluate the capability of UV-spectrophotometry in combination of multivariate calibration based on Partial Least Square (PLS) regression for simultaneous quantitative analysis and dissolution evaluation of sulfamethoxazole (SUL) and trimethoprim (TRI) in tablet dosage form. The experimental calibration and validation matrixes were constructed with 20 and 10 samples, respectively. The concentration range considered was 1-16 µg mLG 1 for both SUL and TRI. The absorbance data of the calibration standards were taken between 200-400 nm. For achieving the best calibration model, the related parameters were evaluated. The optimum number of factors was selected by using the cross-validation method. The evaluation of calibration model is relied on the coefficient of determination (R 2 ) and Root Mean Square Error of Calibration (RMSEC). The coefficient of determination (R 2 ) for the relationship between actual values and predicted values of SUL and TRI was higher than 0.99 indicating good accuracy of the developed method. The RMSEC values obtained were relatively low, namely 0.167% (SUL) and 0.279% (TRI), which indicate acceptable precision of analytical method. The accuracy of developed method was comparable to that of High Performance Liquid Chromatography (HPLC) method. The UV spectrophotometry in combination with PLS calibration model was successfully used for quantitative analysis and dissolution studies of SUL and TRI sulfamethoxazole and trimethoprim in tablet dosage form.

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A review of multivariate calibration methods applied to biomedical analysis

Cited by 88 publications

References 149 publications

<b>Investigation of NIR spectra pre-processing methods combined with multivariate regression for determination of moisture in powdered industrial egg

<b>Investigation of NIR spectra pre-processing methods combined with multivariate regression for determination of moisture in powdered industrial egg

Multivariate spectroscopic determination of the lamivudine-zidovudine association

Simultaneous Determination of Sulfamethoxazole and Trimethoprim Using UV Spectroscopy in Combination with Multivariate Calibration

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