Data Preprocessing Method for the Analysis of Spectral Components in the Spectra of Mixtures

2021 ◽  
pp. 000370282110429
Author(s):  
Richard S. Jackson ◽  
Qian Wang ◽  
John Lien
Keyword(s):  
Near Infrared ◽  
Data Preprocessing ◽  
Atmospheric Pollutants ◽  
Infrared Analysis ◽  
Drug Formulations ◽  
Mid Infrared ◽  
Derivative Spectra ◽  
Wide Range ◽  
Antibiotic Drug ◽  
Spectral Components

This paper describes a data preprocessing algorithm that can be used to mitigate the effects of interfering spectral components when the goal is to detect the spectrum of unknown components in a mixture of known components or to verify the presence of suspected components in the spectrum of a mixture of known components. The algorithm is both relatively simple and applicable to a wide range of problems in spectroscopy. The range of applicability can be increased by combining the method with other data preprocessing methods, for example derivative spectra, and can also accommodate variability in the spectra of one or more of the known components. Examples of the application of the algorithm to real problems are given for near-infrared analysis of antibiotic drug formulations inside gelatin capsules and mid-infrared analysis of atmospheric pollutants.

Applications of Microspectroscopy in the Near-Infrared Region

1989 ◽  
Vol 43 (5) ◽  
pp. 865-873 ◽  
Author(s):  
Matthew J. Smith ◽  
Richard T. Carl
Keyword(s):  
Near Infrared ◽  
Materials Science ◽  
Structural Information ◽  
Infrared Region ◽  
Small Samples ◽  
Infrared Analysis ◽  
Mid Infrared ◽  
Infrared Microspectroscopy ◽  
Different Types ◽  
Near Infrared Region

In this report, several applications of near-infrared microspectroscopy are illustrated using unmodified commercial instrumentation. The principal advantage of near-infrared microspectroscopy is the ability to analyze small samples which are totally absorbing in the mid-infrared region. Near-infrared analysis is shown to yield useful structural information about several different types of samples. Examples from the fields of materials science, single crystals, forensics and biological science are illustrated, and some tentative band assignments are made.

scholarly journals The Sample, the Spectra and the Maths—The Critical Pillars in the Development of Robust and Sound Applications of Vibrational Spectroscopy

Molecules ◽  
2020 ◽  
Vol 25 (16) ◽  
pp. 3674
Author(s):  
Daniel Cozzolino
Keyword(s):  
Vibrational Spectroscopy ◽  
Multivariate Data Analysis ◽  
Near Infrared ◽  
Data Interpretation ◽  
Food Ingredients ◽  
Mid Infrared ◽  
Steady Growth ◽  
Processing Data ◽  
Wide Range ◽  
Modelling Techniques

The last two decades have witnessed an increasing interest in the use of the so-called rapid analytical methods or high throughput techniques. Most of these applications reported the use of vibrational spectroscopy methods (near infrared (NIR), mid infrared (MIR), and Raman) in a wide range of samples (e.g., food ingredients and natural products). In these applications, the analytical method is integrated with a wide range of multivariate data analysis (MVA) techniques (e.g., pattern recognition, modelling techniques, calibration, etc.) to develop the target application. The availability of modern and inexpensive instrumentation together with the access to easy to use software is determining a steady growth in the number of uses of these technologies. This paper underlines and briefly discusses the three critical pillars—the sample (e.g., sampling, variability, etc.), the spectra and the mathematics (e.g., algorithms, pre-processing, data interpretation, etc.)—that support the development and implementation of vibrational spectroscopy applications.

scholarly journals Comprehensive modeling of bloodstain aging by multivariate Raman spectral resolution with kinetics

2019 ◽  
Vol 2 (1) ◽  
Author(s):  
Ayari Takamura ◽  
Daisuke Watanabe ◽  
Rintaro Shimada ◽  
Takeaki Ozawa
Keyword(s):  
Spectral Resolution ◽  
Aging Process ◽  
Near Infrared ◽  
Biochemical Characterization ◽  
Forensic Analysis ◽  
Chemical Mechanism ◽  
Experimental Conditions ◽  
Spectral Components ◽  
Different Temperatures ◽  
Analytical Approaches

Abstract Blood, as a cardinal biological system, is a challenging target for biochemical characterization because of sample complexity and a lack of analytical approaches. To reveal and evaluate aging process of blood compositions is an unexplored issue in forensic analysis, which is useful to elucidate the details of a crime. Here we demonstrate a spectral deconvolution model of near-infrared Raman spectra of bloodstain to comprehensively describe the aging process based on the chemical mechanism, particularly the kinetics. The bloodstain spectra monitored over several months at different temperatures are decomposed into significant spectral components by multivariate calculation. The kinetic schemes of the spectral components are explored and subsequently incorporated into the developed algorithm for the optimal spectral resolution. Consequently, the index of bloodstain aging is proposed, which can be used under different experimental conditions. This work provides a novel perspective on the chemical mechanisms in bloodstain aging and facilitates forensic applications.

Single-Kernel near Infrared Analysis of Bulk Wheat Heterogeneity—A Theory of Sampling Reference Study

NIR news ◽  
2008 ◽  
Vol 19 (1) ◽  
pp. 4-7 ◽  
Author(s):  
Erik Tønning ◽  
Lars Nørgaard ◽  
Søren B. Engelsen ◽  
Lene Pedersen ◽  
Kim H. Esbensen
Keyword(s):  
Near Infrared ◽  
Infrared Analysis ◽  
Theory Of Sampling

scholarly journals Portable near Infrared Spectroscopy as a Tool for Fresh Tomato Quality Control Analysis in the Field

2021 ◽  
Vol 11 (7) ◽  
pp. 3209
Author(s):  
Karla R. Borba ◽  
Didem P. Aykas ◽  
Maria I. Milani ◽  
Luiz A. Colnago ◽  
Marcos D. Ferreira ◽  
...  
Keyword(s):  
Citric Acid ◽  
Near Infrared ◽  
Prediction Models ◽  
Quality Attributes ◽  
Internal Quality ◽  
Control Analysis ◽  
Tomato Quality ◽  
Wide Range ◽  
Different Types ◽  
Fresh Tomato

Portable spectrometers are promising tools that can be an alternative way, for various purposes, of analyzing food quality, such as monitoring in a few seconds the internal quality during fruit ripening in the field. A portable/handheld (palm-sized) near-infrared (NIR) spectrometer (Neospectra, Si-ware) with spectral range of 1295–2611 nm, equipped with a micro-electro-mechanical system (MEMs), was used to develop prediction models to evaluate tomato quality attributes non-destructively. Soluble solid content (SSC), fructose, glucose, titratable acidity (TA), ascorbic, and citric acid contents of different types of fresh tomatoes were analyzed with standard methods, and those values were correlated to spectral data by partial least squares regression (PLSR). Fresh tomato samples were obtained in 2018 and 2019 crops in commercial production, and four fruit types were evaluated: Roma, round, grape, and cherry tomatoes. The large variation in tomato types and having the fruits from distinct years resulted in a wide range in quality parameters enabling robust PLSR models. Results showed accurate prediction and good correlation (Rpred) for SSC = 0.87, glucose = 0.83, fructose = 0.87, ascorbic acid = 0.81, and citric acid = 0.86. Our results support the assertion that a handheld NIR spectrometer has a high potential to simultaneously determine several quality attributes of different types of tomatoes in a practical and fast way.

scholarly journals Nano-Crystallization of Ln-Fluoride Crystals in Glass-Ceramics via Inducing of Yb3+ for Efficient Near-Infrared Upconversion Luminescence of Tm3+

Nanomaterials ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 1033
Author(s):  
Jianfeng Li ◽  
Yi Long ◽  
Qichao Zhao ◽  
Shupei Zheng ◽  
Zaijin Fang ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Near Infrared ◽  
Upconversion Luminescence ◽  
Glass Ceramics ◽  
Upconversion Emission ◽  
Ceramic Composites ◽  
Wide Range ◽  
Transmission Window ◽  
Optical Applications ◽  
Upconversion Emissions

Transparent glass-ceramic composites embedded with Ln-fluoride nanocrystals are prepared in this work to enhance the upconversion luminescence of Tm3+. The crystalline phases, microstructures, and photoluminescence properties of samples are carefully investigated. KYb3F10 nanocrystals are proved to controllably precipitate in the glass-ceramics via the inducing of Yb3+ when the doping concentration varies from 0.5 to 1.5 mol%. Pure near-infrared upconversion emissions are observed and the emission intensities are enhanced in the glass-ceramics as compared to in the precursor glass due to the incorporation of Tm3+ into the KYb3F10 crystal structures via substitutions for Yb3+. Furthermore, KYb2F7 crystals are also nano-crystallized in the glass-ceramics when the Yb3+ concentration exceeds 2.0 mol%. The upconversion emission intensity of Tm3+ is further enhanced by seven times as Tm3+ enters the lattice sites of pure KYb2F7 nanocrystals. The designed glass ceramics provide efficient gain materials for optical applications in the biological transmission window. Moreover, the controllable nano-crystallization strategy induced by Yb3+ opens a new way for engineering a wide range of functional nanomaterials with effective incorporation of Ln3+ ions into fluoride crystal structures.

scholarly journals The Use of a Micro Near Infrared Portable Instrument to Predict Bioactive Compounds in a Wild Harvested Fruit—Kakadu Plum (Terminalia ferdinandiana)

Sensors ◽  
2021 ◽  
Vol 21 (4) ◽  
pp. 1413
Author(s):  
Eshetu Bobasa ◽  
Anh Dao T. Phan ◽  
Michael Netzel ◽  
Heather E. Smyth ◽  
Yasmina Sultanbawa ◽  
...  
Keyword(s):  
Vitamin C ◽  
Bioactive Compounds ◽  
Ellagic Acid ◽  
Near Infrared ◽  
Wide Range ◽  
Fruit Samples ◽  
Nutritional Characteristics ◽  
Analytical Quantification ◽  
Kakadu Plum ◽  
Terminalia Ferdinandiana

Kakadu plum (KP; Terminalia ferdinandiana Exell, Combretaceae) is an emergent indigenous fruit originating from Northern Australia, with valuable health and nutritional characteristics and properties (e.g., high levels of vitamin C and ellagic acid). In recent years, the utilization of handheld NIR instruments has allowed for the in situ quantification of a wide range of bioactive compounds in fruit and vegetables. The objective of this study was to evaluate the ability of a handheld NIR spectrophotometer to measure vitamin C and ellagic acid in wild harvested KP fruit samples. Whole and pureed fruit samples were collected from two locations in the Kimberley region (Western Australia, Australia) and were analysed using both reference and NIR methods. The standard error in cross validation (SECV) and the residual predictive deviation (RPD) values were 1.81% dry matter (DM) with an RPD of 2.1, and 3.8 mg g−1 DM with an RPD of 1.9 for the prediction of vitamin C and ellagic acid, respectively, in whole KP fruit. The SECV and RPD values were 1.73% DM with an RPD of 2.2, and 5.6 mg g−1 DM with an RPD of 1.3 for the prediction of vitamin C and ellagic acid, respectively, in powdered KP samples. The results of this study demonstrated the ability of a handheld NIR instrument to predict vitamin C and ellagic acid in whole and pureed KP fruit samples. Although the RPD values obtained were not considered adequate to quantify these bioactive compounds (e.g., analytical quantification), this technique can be used as a rapid tool to screen vitamin C in KP fruit samples for high and low quality vitamin C.

scholarly journals Near-Infrared Spectroscopy for Monitoring Sternocleidomastoid Muscular Oxygenation during Isometric Flexion for Patients with Mild Nonspecific Neck Pain: A Pilot Study

Sensors ◽  
2020 ◽  
Vol 20 (8) ◽  
pp. 2197
Author(s):  
Chia-Chi Yang ◽  
Po-Ching Yang ◽  
Jia-Jin J. Chen ◽  
Yi-Horng Lai ◽  
Chia-Han Hu ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Neck Pain ◽  
Near Infrared Spectroscopy ◽  
Isometric Contraction ◽  
Oxidative Metabolism ◽  
Near Infrared ◽  
Maximum Voluntary Isometric Contraction ◽  
Clinical Scenarios ◽  
Wide Range ◽  
Asymptomatic Individuals

Since there is merit in noninvasive monitoring of muscular oxidative metabolism for near-infrared spectroscopy in a wide range of clinical scenarios, the present study attempted to evaluate the clinical usability for featuring the modulatory strategies of sternocleidomastoid muscular oxygenation using near-infrared spectroscopy in mild nonspecific neck pain patients. The muscular oxygenation variables of the dominant or affected sternocleidomastoid muscles of interest were extracted at 25% of the maximum voluntary isometric contraction from ten patients (5 males and 5 females, 23.6 ± 4.2 years) and asymptomatic individuals (6 males and 4 females, 24.0 ± 5.1 years) using near-infrared spectroscopy. Only a shorter half-deoxygenation time of oxygen saturation during a sternocleidomastoid isometric contraction was noted in patients compared to asymptomatic individuals (10.43 ± 1.79 s vs. 13.82 ± 1.42 s, p < 0.001). Even though the lack of statically significant differences in most of the muscular oxygenation variables failed to refine the definite pathogenic mechanisms underlying nonspecific neck pain, the findings of modulatory strategies of faster deoxygenation implied that near-infrared spectroscopy appears to have practical potential to provide relevant physiological information regarding muscular oxidative metabolism and constituted convincing preliminary evidences of the adaptive manipulations rather than pathological responses of oxidative metabolism capacity of sternocleidomastoid muscles in nonspecific neck patients with mild disability.

Sign in / Sign up

Export Citation Format

Share Document