scholarly journals Current frontiers in quantum chemical simulations of NIR spectra – Polymers, biomolecules, aqueous matrix and interpretation of instrumental difference of handheld spectrometers

NIR news ◽  
2021 ◽  
pp. 096033602110592
Author(s):  
Justyna Grabska
Keyword(s):  
Computational Chemistry ◽  
Near Infrared ◽  
Real Life ◽  
Nir Spectroscopy ◽  
Basic Research ◽  
Aqueous Environment ◽  
The Past ◽  
Life Problems ◽  
The Matrix ◽  
Promising Development

Analytical near-infrared (NIR) spectroscopy has developed rapidly over the past few decades and is today of incredible value for academic, industrial and institutional laboratories. These developments are closely related to the development of instruments and miniaturization, as well as the methods of multivariate analysis. The strong stimulus for the development of NIR spectroscopy originating from the application field resulted in the advancement of this technique to suite unitarian goals. By contrast, less actively explored have been the foundations of NIR spectroscopy. Much of the information contained in the NIR spectrum is still not easily accessible for the purpose of basic research. In the past few years, a promising development has been made in application of the methods of computational chemistry to NIR spectroscopy. In this article, the current frontier of this advancement is summarized. The scope of the recent accomplishments shifts closer to the challenging real-life problems, such as interactions of the analysed molecules with the matrix, including the aqueous environment. Particular attention was given to the interpretation of the chemical factors underlying instrumental differences between miniaturized NIR spectrometers using different technology and optical solutions. The applicability of the methods of computational chemistry to unravel intricate NIR spectral features of complex molecules such as biomolecules and polymers should be highlighted as well.

Focusing near Infrared Spectroscopy on the Business Objectives of Modern Pharmaceutical Production

1998 ◽  
Vol 6 (A) ◽  
pp. A13-A19 ◽  
Author(s):  
T.G. Axon ◽  
R. Brown ◽  
S.V. Hammond ◽  
S.J. Maris ◽  
F. Ting
Keyword(s):  
High Performance ◽  
Near Infrared ◽  
Real Life ◽  
Nir Spectroscopy ◽  
Raw Material ◽  
Develop Model ◽  
Data Sets ◽  
Total Quality ◽  
Model Free ◽  
Pharmaceutical Production

The early use of near infrared (NIR) spectroscopy in the pharmaceutical industry was for raw material identification, later moving on to some conventional “calibrations” for various ingredients in a variety of sample types. The approach throughout this development process has always been “conventional” with one measurement by NIR directly replacing some other slower method, be it Mid-IR identification, or determinations by Karl Fischer, high performance liquid chromatography (HPLC)etc. A significant change in approach was demonstrated by Plugge and Van der Vlies1 in 1993, where a qualitative system was used to provide “quantitative like” answers for potency of a drug substance. Following on from that key paper, there has been a realisation that the qualitative analysis ability of NIR, has the potential to be a powerful tool for process investigation, control and validation. The final step has been to develop “model free” approaches, that consider individual data sets as unique systems, and present the opportunity for NIR to escape the shackles of “calibration” in one form or another. The use of qualitative, or model free, approaches to NIR spectroscopy provides an effective tool for satisfying many of the demands of modern pharmaceutical production. “Straight through production,” “right first time,” “short cycle time” and “total quality management” philosophies can be realised. Eventually the prospect of parametric release may be materialised with a strong contribution from NIR spectroscopy. This paper will illustrate the above points with some real life examles.

scholarly journals Near-Infrared Spectroscopy and Geostatistical Analysis for Modeling Spatial Distribution of Analytical Constituents in Bulk Animal By-Product Protein Meals

2016 ◽  
Vol 71 (3) ◽  
pp. 520-532 ◽  
Author(s):  
José A. Adame-Siles ◽  
Tom Fearn ◽  
José E. Guerrero-Ginel ◽  
Ana Garrido-Varo ◽  
Francisco Maroto-Molina ◽  
...  
Keyword(s):  
Near Infrared ◽  
Raw Materials ◽  
Animal Health ◽  
Real Life ◽  
Nir Spectroscopy ◽  
Geostatistical Analysis ◽  
Structure Characterization ◽  
Sampling Point ◽  
Fiber Optic Probe ◽  
Effective Manner

Control and inspection operations within the context of safety and quality assessment of bulk foods and feeds are not only of particular importance, they are also demanding challenges, given the complexity of food/feed production systems and the variability of product properties. Existing methodologies have a variety of limitations, such as high costs of implementation per sample or shortcomings in early detection of potential threats for human/animal health or quality deviations. Therefore, new proposals are required for the analysis of raw materials in situ in a more efficient and cost-effective manner. For this purpose, a pilot laboratory study was performed on a set of bulk lots of animal by-product protein meals to introduce and test an approach based on near-infrared (NIR) spectroscopy and geostatistical analysis. Spectral data, provided by a fiber optic probe connected to a Fourier transform (FT) NIR spectrometer, were used to predict moisture and crude protein content at each sampling point. Variographic analysis was carried out for spatial structure characterization, while ordinary Kriging achieved continuous maps for those parameters. The results indicated that the methodology could be a first approximation to an approach that, properly complemented with the Theory of Sampling and supported by experimental validation in real-life conditions, would enhance efficiency and the decision-making process regarding safety and adulteration issues.

Outlier Detection in the Ethylene Content Determination in Propylene Copolymer by Near-Infrared Spectroscopy and Multivariate Calibration

2001 ◽  
Vol 55 (11) ◽  
pp. 1532-1536 ◽  
Author(s):  
S. Macho ◽  
F. Sales ◽  
M. P. Callao ◽  
M. S. Larrechi ◽  
F. X. Rius
Keyword(s):  
Near Infrared ◽  
Multivariate Calibration ◽  
Nir Spectroscopy ◽  
Matrix Composition ◽  
Control Techniques ◽  
Content Determination ◽  
Ethylene Content ◽  
The Matrix ◽  
Multivariate Control

In this study, we employed multivariate control techniques to detect outliers in the determination of ethylene in impact polypropylene samples by near-infrared (NIR) spectroscopy and multivariate calibration partial least-squares (PLS). We also applied an algorithm which identifies those spectral variables responsible for the outlier behavior and that can indicate the source of this behavior. The outliers in the prediction step may be due to three possible situations: errors associated with the prediction of analyte concentrations in samples that have the same characteristics as the calibration set, but that are beyond the concentration range; changes in the matrix composition; and instrumental errors. We show that the proposed techniques make it possible to detect whether or not an analyte belongs to the reference set. In addition, we apply an algorithm that identifies the variables that cause outlier behavior and assigns them to a class.

scholarly journals The ‘perfect’ mixing machine

2019 ◽  
Vol 9 (2) ◽  
pp. 25-37
Author(s):  
Péter Majoros ◽  
Ferenc János Szabó
Keyword(s):  
Product Design ◽  
Real Life ◽  
International Project ◽  
Design Institute ◽  
Student Groups ◽  
The Past ◽  
Life Problems ◽  
Perfect Mixing ◽  
The University ◽  
Student Team

In the past few years the Machine and Product Design Institute of the University of Miskolc took part in an international project, called HeiBus (http://www.heibus.eu/). As a part of this project student groups had to work on different real-life problems that were given by companies like Valeo, Robert Bosch, Festool etc. The real-life problem this paper is about was given by the Festool. The task was to design a machine that helps to make the ‘perfect’ mix. This paper is about the idea and about the developing process. In the task inscription, there was only one statement: ‘Develop the perfect mixing machine’. There were no restrictions about size, price and application, everything was up to the student team, but it was obvious that it had to be marketable.

scholarly journals The comprehensive sourcebook for modern NIR spectroscopy: A commentary on “Near-Infrared Spectroscopy Theory, Spectral Analysis, Instrumentation, and Applications”

NIR news ◽  
2021 ◽  
Vol 32 (1-2) ◽  
pp. 5-10
Author(s):  
Krzysztof B Beć ◽  
Justyna Grabska ◽  
Christian W Huck
Keyword(s):  
Spectral Analysis ◽  
Infrared Spectroscopy ◽  
Near Infrared Spectroscopy ◽  
Near Infrared ◽  
Nir Spectroscopy ◽  
Community Members ◽  
The Past ◽  
Background Theory ◽  
Wide Range ◽  
Scientists And Engineers

The instrumentation, methods and applications of near-infrared spectroscopy has advanced remarkably in the last decade, in which near-infrared spectroscopy has successfully progressed at multiple directions and faced new challenges. Thus, gaps inevitably appeared in the coverage provided by renowned and handy cornerstone textbooks focused on near-infrared spectroscopy that were published in the past. A demand grew in near-infrared spectroscopy community for a new state-of-the-art textbook. With aim to satisfy such need, a go-to-book for background theory, applications and tutorial “Near-Infrared Spectroscopy Theory, Spectral Analysis, Instrumentation, and Applications” was prepared. That full-scale project, edited by Yukihiro Ozaki, Christian Huck, Satoru Tsuchikawa and Søren B. Engelsen, comprises of 23 chapters contributed by scholars and practitioners pushing the frontier of near-infrared spectroscopy. The chapters scope on newly opened pathways, major breakthroughs in basic science and applications as well as revisit several other topics. The sourcebook is intended for a wide range of readers from graduate students to scientists and engineers in both academia and industry. In this article, we sketch the main features of the newly released sourcebook with aim to help the community members in deciding whether this book should find its place in their library.

scholarly journals Claiming Interstitial Space for Multicultural, Transdisciplinary Research Through Community-up Values

2012 ◽  
Vol 5 (2) ◽  
pp. 36-49 ◽  
Author(s):  
Fiona Cram ◽  
Hazel Phillips
Keyword(s):  
Research Group ◽  
Real Life ◽  
Research Capacity ◽  
Interstitial Space ◽  
Transdisciplinary Research ◽  
Middle Ground ◽  
Self Reflection ◽  
The Past ◽  
Life Problems ◽  
Group Members

The development of Māori (Indigenous New Zealanders) research capacity over the past 20 years now begs the question of how Māori and Tauiwi (non-Māori) researchers might authentically partner and undertake transdisciplinary research that upholds the integrity and aspirations of both parties. In this article, the notion of interstitial space is suggested as a middle ground whereby researchers can acknowledge their own worldviews and come together for fruitful transdisciplinary engagements. Seven community-up research values set an engagement context in which researchers are called upon to respect one another, share and listen, be cautious and humble, acknowledge ontological and epistemological differences and build commitment to the development of mutual understandings. A scale is proposed to encourage researcher self-reflection on their readiness to join a multicultural, transdisciplinary research group. The readiness of group members to appropriately engage has the potential to spark successful transdisciplinary research in order to provide strategic solutions to complex, real-life problems.

The Psychologist in the Medical School: An Example of Solving Real-Life Problems

1970 ◽  
Author(s):  
Matisyohu Weisenberg ◽  
Carl Eisdorfer ◽  
C. Richard Fletcher ◽  
Murray Wexler
Keyword(s):  
Medical School ◽  
Real Life ◽  
Life Problems

Hydraulic Laboratory at University of Liège

2018 ◽  
pp. 80-89
Author(s):  
Willi H. Hager
Keyword(s):  
Basic Research ◽  
The Novel ◽  
University Campus ◽  
Current Position ◽  
Professional Background ◽  
The Past ◽  
Comprehensive Picture

The Hydraulic Laboratory of Liège University, Belgium, is historically considered from its foundation in 1937 to the mid-1960s. The technical facilities of the various Buildings are highlighted, along with canals and instrumentation available. It is noted that in its initial era, comparatively few basic research has been conducted, mainly due to the professional background of the professors leading the establishment. This state was improved in the past 50 years, however, particularly since the Laboratory was dislocated to its current position in the novel University Campus. Biographies of the leading persons associated with the Liège Hydraulic Laboratory are also presented, so that a comprehensive picture is given of one of the currently leading hydraulic Laboratories of Europe.

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