Standardization from a benchtop to a handheld NIR spectrometer using mathematically mixed NIR spectra to determine fuel quality parameters

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• 作者：Neirivaldo Cavalcante da Silva^a ; Clá ; udia Jé ; ssica Cavalcanti^b ; Fernanda Araú ; jo Honorato^b ; Jose Manuel Amigo^c ; Maria Fernanda Pimentel^b ; ^mfp@ufpe.br ; ^{mfernanda.pimentel@gmail.com}
• 关键词：Reverse standardization ; Virtual standards ; Near infrared ; Handheld spectrometer ; Fuel
• 刊名：Analytica Chimica Acta
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：954
• 期：Complete
• 页码：32-42
• 全文大小：2459 K
• 卷排序：954

文摘

The interest in performing in field measures using portable instruments is growing increasingly. Calibration transfer techniques can be used to enable models, predicted values or spectra obtained in a benchtop instrument be used in portable instrument, saving money and time required for a complete recalibration. Most of the calibration transfer methods require a set of transfer samples which spectra have to be acquired in both spectrometers. The present work evaluates the use of virtual standards as transfer samples in the reverse standardization (RS) method in order to standardize very dissimilar spectral responses of fuel samples (gasoline and biodiesel blends) from a high-resolution benchtop Frontier FT-NIR (PerkinElmer) spectrometer and a handheld MicroNIR™1700 (JDSU). These virtual standards can be created by mathematically mixing spectra from the pure solvents present in gasoline or diesel/biodiesel (D/B) blends, to avoid volatilization and changes in the composition of the compounds during storage and/or transportation of the real transfer fuel samples. Virtual standards were created using ten and five pure solvents for gasoline and D/B blends, respectively. Partial least squares regression (PLS) models were built for five quality parameters of gasoline (distillation temperatures at 10%, 50%, 90% and final boiling point (FBP) volume recovered and density) and one of D/B blends (biodiesel content). The RMSEP values obtained after the standardization approaches were equivalent to the reproducibility of the reference methods, except for density and biodiesel content parameters obtained for the virtual samples standardization approach. RS procedure provided promising results showing that it is possible to transfer gasoline or D/B blend spectra acquired with a high-resolution benchtop instrument to the handheld MicroNIR using virtual standards as transfer samples.