Chemometrics: achievements and prospects

Rodionova, Oxana Ye.; Pomerantsev, Alexey L.

doi:10.1070/rc2006v075n04abeh003599

Cited by 77 publications

(22 citation statements)

References 107 publications

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“…Among the methods for observing correlations between variations of spectra and weighting their variations in component concentrations in mixtures, the projection to latent structures (or partial least squares, PLS) method is most widely used [5]. To construct and test the calibration models, we used the program QUANT2 OPUS 5.0 (Bruker Optik GmbH, Germany) and our own program ISCAP, adapted for our NIR spectrometers [8] and registered at FIPS.…”

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confidence: 99%

Portable milk product quality analyzer based on spectrometry in the near IR range

Калинин

Krasheninnikov

2008

J Appl Spectrosc

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We have used near IR spectrometry and multiple regression analysis to construct the calibration models for determining the weight fractions of the major components of milk blends, and we have used the latter to study the feasibility of using a portable spectrophotometer (designed at the Institute of Spectroscopy) based on a silicon CCD linear array as a working tool for monitoring the quality of biotechnological products.Key words: spectra in the near IR region, absorption, scattering, projection to latent structures (or partial least squares) regression method, determination of the content of milk components.Introduction. It was shown earlier [1] that near IR (NIR) spectrometry can be an effective tool for input and output quality control of milk products in production. The process of designing working tools for such monitoring generally includes calibration of NIR spectrometers using a set of samples that are standardized with respect to certain components. This procedure for designing a multicomponent calibration model consists of the following steps: 1) studying sets of standard samples for calibration and testing; 2) selecting the spectral method, recording the spectra; 3) constructing the regression (calibration) models, testing and optimizing the model.A high level of automation in the last step allows us to consider several variants of the calibration models all at once [2], to compare their effectiveness (reliability, complexity, uncertainty, etc.), and to evaluate the correctness of the decisions made in the first two steps.Using this option, we studied the suitability of portable NIR spectrometers for the example of determining weight fractions of fats, proteins, and other components of blends, especially reconstituted milk, with the aim of improving the speed and simplifying operation of equipment used for quality control in milk production.Earlier we attempted to use NIR (0.8-1.7 µm) absorption spectra of milk obtained on an ISD205 two-channel Fourier spectrometer designed at the Institute of Spectroscopy, Russian Academy of Sciences [3]. Due to the considerable attenuation of the signal due to scattering, we could construct a calibration model only for sample thickness 100 µm. The need for a wider aperture optical layout became obvious.In this work, we have constructed and tested several calibration models for the same objects, using shortwavelength (0.8-1.1 µm) NIR attenuation spectra, obtained on an MS-75 diffraction spectrometer with a silicon CCD linear array [4] and its specialized analog, the BIKAN-K.The Experiment. Preparation of sets of standard samples. 1 As a rule [5,6], in order to determine the content

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confidence: 99%

Portable milk product quality analyzer based on spectrometry in the near IR range

Калинин

Krasheninnikov

2008

J Appl Spectrosc

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“…taking all kinetic series from all samples together, [5,7,43]). This method is more general and theoretically more powerful than PARAFAC as it allows for both "matrix effect" incorportation via having whole matrix of life-time parameters m,k, where m stands for species and k for sample.…”

Section: Svd-based Methods and Modelsmentioning

confidence: 99%

“…2) FACSC (Factor analysis connected to speciation computation, [5,7,43,50,51]) -in this case the s spectra correspond to s different samples measured within one fixed delay and …”

Section: Svd-based Methods and Modelsmentioning

confidence: 99%

Multilinear analysis of Time-Resolved Laser-Induced Fluorescence Spectra of U(VI) containing natural water samples

et al. 2017

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Abstract. Natural waters' uranium level monitoring is of great importance for health and environmental protection. One possible detection method is the Time-Resolved Laser-Induced Fluorescence Spectroscopy (TRLFS), which offers the possibility to distinguish different uranium species. The analytical identification of aqueous uranium species in natural water samples is of distinct importance since individual species differ significantly in sorption properties and mobility in the environment. Samples originate from former uranium mine sites and have been provided by Wismut GmbH, Germany. They have been characterized by total elemental concentrations and TRLFS spectra. Uranium in the samples is supposed to be in form of uranyl(VI) complexes mostly with carbonate (CO3 MotivationThis contribution presents a first step in a longer run of both experimental and theoretical chemical (quantum chemistry and molecular dynamics) studies of uranium speciation in natural water samples and subsequent studies of possible chemical/physical remediation meeting criteria for health and environment protection. A preliminary analysis of six samples TRLFS [1-6] spectra (S1-S5,S9) by FATS method [7] and of seven samples (the previously mentioned and S10) together by PARAFAC [8][9][10][11][12] will be presented.The speciation, i.e. the information on how is given total analytical concentration of uranium partitioned into different chemical forms (coexisting in the same sample in chemical equilibrium), is of environmental importance because different chemical species will have different physical, chemical and biological properties such as mobility, toxicity and will require different measures for remediation. For example, studied samples are aerobic (EH range from 130-450 mV), in pH range 5.5-9.3 and are supposed (based on analysis presented further) to con s is t dominantly of the neutral ternary complex Ca2UO2(CO3)3 0 , the two-fold negatively charged CaUO2(CO3)3 2-, MgUO2(CO3)3 2-(and to a lesser extent UO2(CO3)2 2-, UO2(SO4)2 2-) and the highly negative charged UO2(CO3)3 4-. One of the remediation possibilities for uranium contaminated waters refers to the interaction of the water with anion-exchange resins, but the stable and by concentration dominating Ca2UO2(CO3)3 0

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“…197 This modeling approach has undergone drastic changes with the development of complex equipment along with advances in high-speed computing and has resulted in the generation of a large amount of data. An urgent need to analyze higher-order information with proper models to obtain meaningful information led to the development of the chemistry discipline known as chemometrics.…”

Section: Biosensor Data Modelingmentioning

confidence: 99%

“…Chemometrics is dedicated to extracting relevant information from the measured chemical data. 197 Among the several linear and nonlinear models developed by chemometrics, artificial neural networks 198 (ANNs) are of great interest as modeling and calibration tools. ANNs are mathematical models attempting to mimic biological neural networks functioning in a simplified way.…”

Section: Biosensor Data Modelingmentioning

confidence: 99%

Development and Applications of Portable Biosensors

2015

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The significance of microfluidics-based and microelectromechanical systems-based biosensors has been widely acknowledged, and many reviews have explored their potential applications in clinical diagnostics, personalized medicine, global health, drug discovery, food safety, and forensics. Because health care costs are increasing, there is an increasing need to remotely monitor the health condition of patients by point-of-care-testing. The demand for biosensors for detection of biological warfare agents has increased, and research is focused on ways of producing small portable devices that would allow fast, accurate, and on-site detection. In the past decade, the demand for rapid and accurate on-site detection of plant disease diagnosis has increased due to emerging pathogens with resistance to pesticides, increased human mobility, and regulations limiting the application of toxic chemicals to prevent spread of diseases. The portability of biosensors for onsite diagnosis is limited due to various issues, including sample preparation techniques, fluid-handling techniques, the limited lifetime of biological reagents, device packaging, integrating electronics for data collection/analysis, and the requirement of external accessories and power. Many microfluidic, electronic, and biological design strategies, such as handling liquids in biosensors without pumps/valves, the application of droplet-based microfluidics, paper-based microfluidic devices, and wireless networking capabilities for data transmission, are being explored.

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Chemometrics: achievements and prospects

Cited by 77 publications

References 107 publications

Portable milk product quality analyzer based on spectrometry in the near IR range

Portable milk product quality analyzer based on spectrometry in the near IR range

Multilinear analysis of Time-Resolved Laser-Induced Fluorescence Spectra of U(VI) containing natural water samples

Development and Applications of Portable Biosensors

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