The influence of data pre-processing in the pattern recognition of excipients near-infrared spectra

Candolfi, Andrea; Maesschalck, Roy De; Jouan-Rimbaud, Delphine; Hailey, Perry A.; Massart, D.L.

doi:10.1016/s0731-7085(99)00125-9

Cited by 204 publications

(107 citation statements)

References 27 publications

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“…Spectral files were exported to chemometric software, which was Grams AI software. In the Grams software under Grams IQ, a calibration file was created with validation type being cross validation, zero derivatives, Savitzky-Golay [25] gaps and Multiplicative Scatter Correction [10] used for creating file. Within calibration file development, the important classifying parameter that was incorporated is Mahalanobis distance (M-Distance) where Mahalanobis distance of 1 is for accept and Mahalanobis distance of 3 is for reject.…”

Section: Library (Calibration File) Developmentmentioning

confidence: 99%

“…This is important so as to eliminate, reduce or standardize interfering spectral parameters, such as light scattering, path length variations and random noise, resulting from variable physical sample properties or instrumental effects. Some of the spectra pretreatments done are mean centering, baseline correction, auto scaling, Standard Normal Variate (SNV) with de-trending and without de-trending, derivatization and others [10] [11] [12].…”

Section: Introductionmentioning

confidence: 99%

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Development of a Qualitative near Infrared Screening Method for Quality Consistency Assessment of Virgin Sunflower Oil

Luyangi¹,

Kaale²,

Manyanga³

et al. 2017

SAR

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Near infrared spectroscopy offers advantages in the analysis of vegetable oils such as rapidity, relative cost-effectiveness, and usually no need for sample preparation. Virgin Sunflower oils were used as reference standards to develop spectra library for qualitative identification and validation of the method. This model was validated by correct classification method using positive and negative control samples. Various market samples of virgin sunflower oil were purchased and compared with spectra library. The results of spectral analysis of reference library and market samples were correlated using Mahalanobis distance method. Analysis involved 22 market samples. When these samples were matched against calibration samples, 4 samples out of 22 which are about 18.2% were not matched by the reference model. These market samples had Mahalanobis distance values between 4.2 and 6.7, which are greater than maximum permissible value of 3. Some of adulterants mentioned were Korie oil and pumpkin seeds oil.

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Section: Library (Calibration File) Developmentmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Development of a Qualitative near Infrared Screening Method for Quality Consistency Assessment of Virgin Sunflower Oil

Luyangi¹,

Kaale²,

Manyanga³

et al. 2017

SAR

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show abstract

“…Lo anterior sugiere que los patrones obtenidos para cada finca a través del NIR dependieron de las propiedades físicas y químicas de las muestras analizadas en esta investigación, tales como tamaño de partícula y presencia de enlaces químicos C-H, N-H, O-H y S-H (Blanco y Villarroya, 2002), propiedades que podrían ser específicas para cada sitio (Blanco et al, 1998) al estar influenciadas tanto por condiciones naturales, como por condiciones inducidas por el uso de los suelos (Jaramillo, 2009) y el manejo agronómico de las plantas. Al tratarse de muestras complejas (hojas y suelo rizosférico) obtenidas bajo condiciones no controladas, es posible que sus propiedades no lograran ajustarse a un mismo modelo con el sólo pretratamiento de los datos (Candolfi et al, 1999). Por tanto, para estudios posteriores sería conveniente contar con una matriz de datos espectrales más amplio, que incluya todas las variaciones físico-químicas esperadas en las muestras y con una metodología de muestreo más rigurosa del tipo de hojas y suelo rizosférico que se deba recolectar, que podrían ser incluidas como variables de apoyo en un análisis discriminante.…”

Section: Selección De Posibles Variables Asociadas Con La Presencia Dunclassified

Detección de Eurhizococcus colombianus (Hemiptera: Margarodidae) en mora por espectroscopía del infrarrojo cercano

et al. 2015

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ResumenLa selección de métodos apropiados para muestreo y análisis es un aspecto importante en el estudio de plagas subterráneas. El conocimiento de su biología, depende del uso de herramientas sensibles para su detección en el ambiente complejo del suelo y las raíces. Recientemente se ha propuesto el uso de espectroscopia infrarroja cercana (conocida como NIR, por su sigla en inglés) para el diagnóstico fitosanitario no destructivo en cultivos, aprovechando la manifestación de propiedades ópticas únicas para cada grupo de plantas y organismos. El objetivo de este trabajo fue evaluar el uso de espectroscopía NIR en muestras de hojas y suelo rizosférico, para detectar la presencia del insecto subterráneo Eurhizococcus colombianus en cultivos de mora (Rubus glaucus Benth.), en la región del Oriente antioqueño. La información obtenida en siete fincas distribuidas en cinco municipios indica que a través de los patrones espectrales de las hojas y el suelo rizosférico es posible clasificar las plantas con presencia o ausencia del insecto dentro de cada finca. Sin embargo, no fue posible establecer un modelo general para todas las fincas. Los resultados obtenidos permiten vislumbrar una herramienta no destructiva muy promisoria para detectar el insecto y entender las condiciones asociadas con su presencia en el cultivo, lo que favorecería el diseño de estrategias de manejo de este tipo de plaga, con base en el conocimiento de su ecología, ayudando así a la toma de decisiones ambientalmente amigables, razonables y oportunas por parte de los agricultores.Palabras clave: Detección de infestación, muestreos no destructivos, NIR, perla de tierra colombiana, Rubus glaucus Benth. AbstractA key aspect in the study of underground pests is the selection of appropriate methods for sampling and analysis. Knowledge of the population parameters of such insects depends on the use of sensitive enough tools for its detection in a complex environment as the one of the soil and the roots. Near infrared (NIR) spectroscopy have been suggested as a suitable, non-destructive sampling tool, which takes advantage of specific optical signatures in different groups of plants and organisms. The aim of this study was to assess the use of NIR spectroscopy in leaves and rhizosphere soil samples as an analytical technique to define the presence of the underground insect Eurhizococcus colombianus in blackberry crops, in the Eastern of Antioquia. The information obtained in seven farms distributed in five municipalities indicates that it is possible to classify plants with presence or absence of the insect through the spectral patterns of leaves and rhizosphere soil within each farm. However, it was not possible to establish a general model involving the data gathered from all farms. These results allow us to glimpse a promising non-destructive tool to understand the conditions accounting for the presence of the insect in the crop. It also would help to build management strategies of such insects based on ecological knowledge, which in turn will help f...

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“…Standard normal variate (SNV) was used to correct the light scattering effects due to the sample particles by adjusting the spectra based on ranges of wavelengths carrying no specific chemical information. 20,21 Meanwhile, smooth processing was also used to eliminate enhanced noise signals. 22 Two classical smoothing techniques, SG filter and Norris derivative filter, were investigated and compared.…”

Section: Calibration Of Nirs Modelsmentioning

confidence: 99%

Fourier Transform Near-Infrared Spectroscopy Used for Purity Determination of Rhein-L-arginine Cocrystal (Argirein)

et al. 2013

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The influence of data pre-processing in the pattern recognition of excipients near-infrared spectra

Cited by 204 publications

References 27 publications

Development of a Qualitative near Infrared Screening Method for Quality Consistency Assessment of Virgin Sunflower Oil

Development of a Qualitative near Infrared Screening Method for Quality Consistency Assessment of Virgin Sunflower Oil

Detección de Eurhizococcus colombianus (Hemiptera: Margarodidae) en mora por espectroscopía del infrarrojo cercano

Fourier Transform Near-Infrared Spectroscopy Used for Purity Determination of Rhein-L-arginine Cocrystal (Argirein)

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