A comparative study of calibration transfer methods for determination of gasoline quality parameters in three different near infrared spectrometers

Pereira, Claudete Fernandes; Pimentel, Maria Fernanda; Galvão, Roberto Kawakami Harrop; Honorato, Fernanda Araújo; Stragevitch, Luiz; Martins, Marcelo Nascimento

doi:10.1016/j.aca.2008.01.071

Cited by 67 publications

(39 citation statements)

References 21 publications

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“…Previous studies have demonstrated that predictions of property from SPLS regression, performed as described above, showed significant improvement over those from conventional PLS regression [14].…”

Section: Optimization Of Stacked Modelsmentioning

confidence: 91%

“…Not surprisingly, the number of update samples needed to span the new effects, as well as their optimal placement in the calibration model, varies with the number of samples in the original calibration model and with the amount of correction required to make the model useful to predict on spectral responses from the secondary instrument. Previous work has shown that, for similar instruments and for small calibration sets, a portion of the original calibration used as update samples, comprising 25-33% of the original calibration selected using a Kennard-Stone design and measured on the secondary instrument, is sufficient to obtain a global calibration model with performance similar to that of the original, single-instrument calibration model [7,14,15]. The update standards need not match those used in the original calibration, but with a large calibration set, it is necessary to either have many update standards or to weight them so that the update samples contribute sufficiently to the global model [9,10].…”

Section: Transfer Of Calibration Using Model Updating and Orthogonal mentioning

confidence: 97%

“…When a calibration model developed from instrumental measurements of standards is to be used on an instrument differing from the one where the data were collected, it is not surprising to see substantially poorer predictive performance on new data collected over the range of calibration because the calibration model does not span the environmental and instrumental variations present in measurements made on the secondary instrument. Model updating (MUP), often used to improve calibrations on a single instrument to reflect a changing distribution of calibration samples [9,10], can be used to correct for the new instrumental variation by adding calibration samples taken on the secondary instrument to the calibration model [7,14], so that the updated calibration model now includes embedded instrumental background effects observed on both instruments. MUP of this type yields a new, global model that can be applied to either instrument, but because it now spans the additional instrumental variation, the updated calibration model is often more complex, with a larger number of latent variables in the final model.…”

Section: Transfer Of Calibration Using Model Updating and Orthogonal mentioning

confidence: 99%

“…A full description of stacked PLS regression has been reported elsewhere [14,18]; only a brief summary is given here. The stacking emphasizes the local features of the multivariate spectral response to a target property in the resulting regression model.…”

Section: Stacked Partial Least Squares (Spls) Regressionmentioning

confidence: 99%

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Stacked PLS for calibration transfer without standards

Brown

Man

2011

Journal of Chemometrics

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aWe report the successful application of stacked partial least-squares (SPLS) regression for direct application of multivariate calibration models to data from a secondary spectrometer, without use of any calibration transfer. Unlike a conventional calibration that requires transfer methods which need measurement of a set of transfer samples to make useful predictions from data obtained on a secondary instrument, SPLS regression can be used to generate regression models with good predictive power on both primary and secondary instruments. Results of direct application of SPLS to lake sediment data without use of any transfer standards show predictive results comparable to those obtained from conventional PLS calibration followed by a model updating (MUP) step. We also demonstrate the use of calibration MUP applied to stacked PLS regression, which further minimizes local differences between two instruments.

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Section: Optimization Of Stacked Modelsmentioning

confidence: 91%

Section: Transfer Of Calibration Using Model Updating and Orthogonal mentioning

confidence: 97%

Section: Transfer Of Calibration Using Model Updating and Orthogonal mentioning

confidence: 99%

Section: Stacked Partial Least Squares (Spls) Regressionmentioning

confidence: 99%

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Stacked PLS for calibration transfer without standards

Brown

Man

2011

Journal of Chemometrics

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“…Determination of gasoline quality parameters, for example, are time consuming and Pereira et al 275 proposed a combination of NIR and chemometric tools for naphthenes and RON (research octane number) determination. In addition, the authors made a comparative study of calibration transfer methods using three different near-infrared spectrometers.…”

Section: Chemometricsmentioning

confidence: 99%

Analytical chemistry in Brazil: healthy and growing

Rocha

Pereira-Filho²,

Nóbrega³

2009

J. Braz. Chem. Soc.

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A química brasileira está crescendo rapidamente, sendo um dos principais alicerces para o contínuo desenvolvimento do país. Inspirados no 15º Encontro Nacional de Química Analítica, ENQA, com um número recorde de participantes e comunicações, decidiu-se revisar os recentes desenvolvimentos em química analítica no Brasil. Foram escolhidas as mesmas áreas de aplicação adotadas para a organização temática do ENQA e selecionados artigos publicados por autores brasileiros em 7 periódicos de ampla penetração na área. Os dois periódicos científicos editados pela Sociedade Brasileira de Química também foram pesquisados. Esta revisão não é exaustiva, porém os trabalhos selecionados após 2008 mostram uma significativa visão geral da área. Pode-se concluir que a química analítica brasileira está saudável, em crescimento e certamente atenderá as demandas do país como uma potência emergida.Chemical sciences in Brazil are growing fast and being one of the main supports for the continuous development of the country. Inspired on the 15 th Brazilian Meeting on Analytical Chemistry, ENQA, with a record number of participants and communications, we have decided to review recent developments in analytical chemistry in Brazil. We have chosen the same application areas used for the thematic organization of the ENQA and have searched papers published by Brazilian authors in 7 major and general journals in analytical chemistry. The two scientific journals published by the Brazilian Chemical Society were also searched. This review is not comprehensive, but the selected papers published after 2008 shown an impressive overview of the area. We may conclude that analytical chemistry is healthy and growing in Brazilian scenario and certainly will attend the demands of Brazil as an emerged power.

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Principal component regression (PCR) and partial least squares regression (PLSR)

Ergon

2013

Mathematical and Statistical Methods in Food Science and Technology

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A comparative study of calibration transfer methods for determination of gasoline quality parameters in three different near infrared spectrometers

Cited by 67 publications

References 21 publications

Stacked PLS for calibration transfer without standards

Stacked PLS for calibration transfer without standards

Analytical chemistry in Brazil: healthy and growing

Principal component regression (PCR) and partial least squares regression (PLSR)

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