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

Neirivaldo Cavalcante da Silva; Claudia Jessica Cavalcanti; Fernanda Araujo Honorato; Jose Manuel Amigo Rubio; Maria Fernanda Pimentel

doi:10.1016/j.aca.2016.12.018

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

Neirivaldo Cavalcante da Silva, Claudia Jessica Cavalcanti, Fernanda Araujo Honorato, Jose Manuel Amigo Rubio, Maria Fernanda Pimentel

Food Analytics and Biotechnology

22 Citationer (Scopus)

Abstract

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

Originalsprog	Engelsk
Tidsskrift	Analytica Chimica Acta
Vol/bind	954
Sider (fra-til)	32-42
Antal sider	11
ISSN	0003-2670
DOI	https://doi.org/10.1016/j.aca.2016.12.018
Status	Udgivet - 15 feb. 2017

Adgang til dokumentet

10.1016/j.aca.2016.12.018

Citationsformater

Standardization from a benchtop to a handheld NIR spectrometer using mathematically mixed NIR spectra to determine fuel quality parameters. / da Silva, Neirivaldo Cavalcante; Cavalcanti, Claudia Jessica; Honorato, Fernanda Araujo et al.

I: Analytica Chimica Acta, Bind 954, 15.02.2017, s. 32-42.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

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abstract = "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{\texttrademark}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",

keywords = "Reverse standardization, Virtual standards, Near infrared, Handheld spectrometer, Fuel",

author = "{da Silva}, {Neirivaldo Cavalcante} and Cavalcanti, {Claudia Jessica} and Honorato, {Fernanda Araujo} and {Amigo Rubio}, {Jose Manuel} and Pimentel, {Maria Fernanda}",

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T1 - Standardization from a benchtop to a handheld NIR spectrometer using mathematically mixed NIR spectra to determine fuel quality parameters

AU - da Silva, Neirivaldo Cavalcante

AU - Cavalcanti, Claudia Jessica

AU - Honorato, Fernanda Araujo

AU - Amigo Rubio, Jose Manuel

AU - Pimentel, Maria Fernanda

PY - 2017/2/15

Y1 - 2017/2/15

N2 - 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

AB - 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

KW - Reverse standardization

KW - Virtual standards

KW - Near infrared

KW - Handheld spectrometer

KW - Fuel

U2 - 10.1016/j.aca.2016.12.018

DO - 10.1016/j.aca.2016.12.018

M3 - Journal article

C2 - 28081812

SN - 0003-2670

VL - 954

SP - 32

EP - 42

JO - Analytica Chimica Acta

JF - Analytica Chimica Acta

ER -