New approach to optimize near-infrared spectra with design of experiments and determination of milk compounds as influence factors for changing milk over time

Benedictis, Lorenzo De; Huck, Christian W.

doi:10.1016/j.foodchem.2016.06.012

Cited by 20 publications

(12 citation statements)

References 28 publications

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“…It strongly echoed in the field of food quality control, leading to a strong stimulus for development and the adaptation of adequate analytical routines [8,9,10]. A number of other food safety incidents in recent years have induced particular pressure on this area of analytical chemistry [11,12]. The methods that are based on vibrational spectroscopy [infrared (IR), Raman and near-infrared (NIR)] have become particularly important elements of this effort in controlling the food safety at every stage of its production and supply [13,14,15].…”

Section: Introductionmentioning

confidence: 99%

Distinct Difference in Sensitivity of NIR vs. IR Bands of Melamine to Inter-Molecular Interactions with Impact on Analytical Spectroscopy Explained by Anharmonic Quantum Mechanical Study

et al. 2019

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Melamine (IUPAC: 1,3,5-Triazine-2,4,6-triamine) attracts high attention in analytical vibrational spectroscopy due to its misuse as a food adulterant. Vibrational spectroscopy [infrared (IR) and Raman and near-infrared (NIR) spectroscopy] is a major quality control tool in the detection and quantification of melamine content. The physical background for the measured spectra is not interpreted in analytical spectroscopy using chemometrics. In contrast, quantum mechanical calculations are capable of providing deep and independent insights therein. So far, the NIR region of crystalline melamine has not been studied by quantum mechanical calculations, while the investigations of its IR spectra have remained limited. In the present work, we employed fully anharmonic calculation of the NIR spectrum of melamine based on finite models, and also performed IR spectral simulation by using an infinite crystal model—periodic in three dimensions. This yielded detailed and unambiguous NIR band assignments and revised the previously known IR band assignments. We found that the out-of-plane fundamental transitions, which are essential in the IR region, are markedly more sensitive to out-of-plane inter-molecular interactions of melamine than NIR transitions. Proper description of the chemical surrounding of the molecule of melamine is more important than the anharmonicity of its vibrations. In contrast, the NIR bands mostly arise from in-plane vibrations, and remain surprisingly insensitive to the chemical environment. These findings explain previous observations that were reported in IR and NIR analytical studies of melamine.

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Section: Introductionmentioning

confidence: 99%

Distinct Difference in Sensitivity of NIR vs. IR Bands of Melamine to Inter-Molecular Interactions with Impact on Analytical Spectroscopy Explained by Anharmonic Quantum Mechanical Study

et al. 2019

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“…Research on the influence of temperature will lead to more optimized temporal conditions where the measurement should be conducted to attain a more accurate and robust calibration model for the applications in the field of food quality and security, which is similar for other external parameters. For example, De Benedictis & Huck [44] optimized NIR spectroscopy parameters by varying investigated factors like layer thickness, number of scans and temperature during measurement, in order to obtain optimal response variables in the full factorial design consisting of absorption intensity, signal-to-noise ratio and reproducibility of the spectra. Optimized combinations for liquid milk measurement have been found to be 0.5 mm layer thickness, 64 scans and 25°C ambient temperature.…”

Section: Temperaturementioning

confidence: 99%

Factors influencing near infrared spectroscopy analysis of agro-products: a review

Xie

2019

Front. Agr. Sci. Eng.

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The near infrared (NIR) spectroscopy technique has wide applications in agriculture with the advantages of being nondestructive, sensitive, safe and rapid. However, there are still more than 40 error sources influencing the robustness and accuracy of its calibration and operation. Environmental, sample and instrument factors that influence the analysis are discussed in this review, including temperature, humidity and other factors that introduce uncertainty. Error sources from livestock products, fruit and vegetables, which are the most common objects in the field of NIR analysis, are also emphasized in the second part. In addition, studies utilizing different instruments, spectral pretreatments, variable selection methods, wavelength ranges, detection modes and calibration methods are tabulated to illustrate the complications they introduce and how they influence NIR analysis. It is suggested that large scale of data with abundant varieties can be used to build a more robust calibration model, in order to improve the robustness and accuracy of the NIR analytical model, and overcome problems caused by confining analysis to too many uniform samples.

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“…The characteristic spectrum obtained from analysing a sample can be treated as the fingerprint of the sample and compared with the spectra of standard samples to provide quantitative information related to milk composition (Cen & He, ). De Benedictis & Huck () investigated the application of near‐IR spectroscopic (NIRS) parameters to study milk quality and differentiate milk with respect to cow diets, by relating shifts in the NIR spectra that corresponded to altered fatty acid profiles in milk.…”

Section: Application Of Pat In Cheese Manufacturementioning

confidence: 99%

Process analytical technology for cheese manufacture

Panikuttira

O’Shea

Tobin

et al. 2018

Int J of Food Sci Tech

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Summary Recent research on the development and application of process analytical technology (PAT) for cheese manufacture is reviewed in this article. PAT is a framework for innovative process manufacturing and quality assurance, which has been widely investigated for dairy processing applications, where particular processing challenges arise due to the variations in the physiochemical properties of milk. Cheese manufacturers are increasingly considering the adoption of a PAT approach to facilitate manufacture of cheese with enhanced product quality, safety and process efficiency. However, to date adoption of PAT in the dairy industry has been limited due to challenges associated with development and validation of calibration models, instrument variability, sanitary design and compatibility with processing environments. New technical developments in PAT tools, advances in chemometric modelling, robust data management tools and improved understanding of critical product and process parameters will facilitate further adoption of a PAT approach in cheese manufacture.

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New approach to optimize near-infrared spectra with design of experiments and determination of milk compounds as influence factors for changing milk over time

Cited by 20 publications

References 28 publications

Distinct Difference in Sensitivity of NIR vs. IR Bands of Melamine to Inter-Molecular Interactions with Impact on Analytical Spectroscopy Explained by Anharmonic Quantum Mechanical Study

Distinct Difference in Sensitivity of NIR vs. IR Bands of Melamine to Inter-Molecular Interactions with Impact on Analytical Spectroscopy Explained by Anharmonic Quantum Mechanical Study

Factors influencing near infrared spectroscopy analysis of agro-products: a review

Process analytical technology for cheese manufacture

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