Evaluation of supervised chemometric methods for sample classification by Laser Induced Breakdown Spectroscopy

Moncayo, S.; Manzoor, Sadia; Navarro-Villoslada, Fernando; Cáceres, J. O.

doi:10.1016/j.chemolab.2015.06.004

Cited by 83 publications

(41 citation statements)

References 29 publications

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“…A seleção de uma ferramenta quimiométrica dependerá da aplicação analítica desejada. 70 Em se tratando de análise por LIBS, o uso da quimiometria é praticamente indispensável devido à grande quantidade de dados. A Figura 3 mostra o quanto o uso da LIBS associada a ferramentas quimiométricas vem crescendo ao longo dos anos.…”

Section: Libs E Quimiometriaunclassified

Laser Induced-Breakdown Spectroscopy (Libs): Histórico, Fundamentos, Aplicações E Potencialidades

Costa¹,

Augusto²,

Castro³

et al. 2019

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This review attempts to present a broad view of the technique laser-induced breakdown spectroscopy (LIBS), since its origin, fundamentals, sample preparation strategies, use of chemometric tools for data processing, the advantages and limitations with regard to qualitative and quantitative analysis, aplications and future trends as an analytical technique that is in consolidation in analytical chemistry. LIBS is a rapid and versatile, which is able of providing qualitative and quantitative analytical information for practically any sample, in a virtually non-destructive way, without any substantial sample preparation. The instrumentation is simple, robust, compact, and enables remote analysis. The advancement of the LIBS applications in the areas of agriculture, environmental, food, biological/pharmaceutical, forensic, metallurgy and electronic waste were discussed in detail in this review. We consider that this review will be an important tool concerning dissemination of the LIBS, mainly for audience of undergraduate courses, and disciplines related to instrumental analysis.

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Section: Libs E Quimiometriaunclassified

Laser Induced-Breakdown Spectroscopy (Libs): Histórico, Fundamentos, Aplicações E Potencialidades

Costa¹,

Augusto²,

Castro³

et al. 2019

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“…Two chemometric algorithms, PCA and SIMCA, were implemented to exploit the multivariate nature of the LIBS data, indicating that LIBS can potentially differentiate and discriminate among pharmaceutical tablets; it demonstrated an excellent prospective classification accuracy using the SIMCA algorithm, with an average correct classification rate of approximately 94% . Moncayo et al evaluated 7 supervised chemometrics methods (NN, SIMCA, PLS‐DA, linear discriminant analysis [LDA], classification and regression tree, logistic regression, and SVM) in a real‐world application for classifying human bone remains with similar elemental compositions based on LIBS measurements. Three validation procedures—sensitivity (internal validation), generalization ability, and robustness (independent external validation)—were used to assess the performance of each chemometrics model, and NN outperformed the others in terms of sensitivity, generalization ability, and robustness, whereas the others did not show significant accuracy in discriminating highly similar bone samples.…”

Section: Qualitative Analysismentioning

confidence: 99%

Chemometrics in laser‐induced breakdown spectroscopy

Zhang

Tang

2018

Journal of Chemometrics

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Laser-induced breakdown spectroscopy (LIBS) is a new type of elemental analytical technology with the advantages of real-time, online, and noncontact as well as enabling the simultaneous analysis of multiple elements. It has become a frontier analytical technique in spectral analysis. However, the issue of how to improve the accuracy of qualitative and quantitative analyses by extracting useful information from a large amount of complex LIBS data remains the main problem for the LIBS technique. Chemometrics is a chemical subdiscipline of multi-interdisciplinary methods; it offers advantages in data processing, signal analysis, and pattern recognition. It can solve some complicated problems that are difficult for traditional chemical methods. In this paper, we reviewed the research progress of chemometrics methods in LIBS for spectral data preprocessing as well as for qualitative and quantitative analyses in the most recent 5 years (2012-2016). KEYWORDSchemometrics, data preprocessing, laser-induced breakdown spectroscopy, qualitative analysis, quantitative analysis | INTRODUCTIONAs one of the most promising analytical tools in the 21st century, laser-induced breakdown spectroscopy (LIBS) is a novel analytical technique for materials and elements; it is based on atomic emission spectroscopy and a laser as an excitation source. 1-4 In LIBS, a low-energy pulse laser (typically tens to hundreds of millijoules per pulse) generated from a laser device is reflected by a plane mirror and focused by a plano-convex lens onto the sample surface; a laser-induced plasma with high temperature is then generated. The light with different frequencies is radiated during the plasma cooling process, and it is collected by an optical fiber coupled to a spectrometer. The qualitative and quantitative analyses by the LIBS technique can be performed using the wavelength and integrated intensity of the spectral line. A schematic diagram of the LIBS instrument is presented in Figure 1. It consists of Nd:YAG laser, optical part, X-Y-Z manual micrometric stage, optical fiber, spectrometer, Charge coupled device (CCD) camera, and computer.The LIBS technology has benefited from the invention of the ruby crystal laser 5 and was first reported by Brech and Cross. 6 It has become a research focus in the spectral field with the development of laser and optical detection techniques. Compared with conventional analytical tools, LIBS demonstrates some substantial advantages with regards to being rapid, real-time, on-site, and nondestructive while allowing remote detection without complicated sample preparation procedures as well as simultaneous multicomponent analysis. 7-9 Because of these advantages, LIBS technology has been widely used in process analysis and in the control of industrial manufacturing, food supervision, environmental monitoring, historical relic identification, and space exploration. [10][11][12][13] The National Aeronautics and

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“…Therefore, the following lines, subject to a pronounced self-absorption leading to the line reversal, were eliminated from the dataset: 308. 22 22-nm line were also eliminated. The 266-nm laser line, visible on the spectra because of the persistence of the intensifier, was also removed.…”

Section: Spectral Datamentioning

confidence: 99%

“…Soft independent modeling of class analogy was used for the analysis of uranium concentrate and carbonate grains . Now, the comparison of performances of different techniques is a growing topic in LIBS, as shown by recent papers on the subject . In quantitation by LIBS, chemometric methods are used to cope with nonlinearities between the emission signal and the concentration and with matrix effects.…”

Section: Introductionmentioning

confidence: 99%

“…21 Now, the comparison of performances of different techniques is a growing topic in LIBS, as shown by recent papers on the subject. 22,23 In quantitation by LIBS, chemometric methods are used to cope with nonlinearities between the emission signal and the concentration and with matrix effects. Hence, partial least-squares regression is currently used to determine the elemental composition of Martian rocks measured by the LIBS instrument onboard the Curiosity rover, and more advanced techniques are being developed.…”

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confidence: 99%

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Analysis of time‐resolved laser‐induced breakdown spectra by mean field‐independent components analysis (MFICA) and multivariate curve resolution–alternating least squares (MCR‐ALS)

Rakwe

Rutledge

Moutiers

et al. 2017

Journal of Chemometrics

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Laser‐induced breakdown spectroscopy (LIBS) is an analytical technique allowing the determination of elemental concentrations in a variety of matrices in the solid, liquid, and gaseous phases. Because of the inherent complexity of the signal and to the high dimensionality of experimental data, chemometrics has been more and more applied in LIBS to perform samples identification or quantitative measurements. But multivariate methods can also be used for the description and physical interpretation of the plasma, particularly to exploit the temporal dimension of the LIBS signal, which is usually neglected in spectrochemical measurements. In this work, time‐resolved spectra of a pure aluminum sample were treated with 2 methods, mean field‐independent components analysis and multivariate curve resolution–alternating least squares, applying non‐negativity constraints for scores and components in both cases. Results obtained were compared with reference univariate measurements of the emission of the species of interest (ions, neutral atoms, and molecules). The interpretation of scores and components provided a physical description of phenomena that take place between species in the plasma, like ionic recombination and molecules formation. Overall, mean field‐independent components analysis and multivariate curve resolution–alternating least squares yield equivalent solutions with our dataset. This new approach is very promising for the treatment of time‐resolved data obtained by LIBS.

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Evaluation of supervised chemometric methods for sample classification by Laser Induced Breakdown Spectroscopy

Cited by 83 publications

References 29 publications

Laser Induced-Breakdown Spectroscopy (Libs): Histórico, Fundamentos, Aplicações E Potencialidades

Laser Induced-Breakdown Spectroscopy (Libs): Histórico, Fundamentos, Aplicações E Potencialidades

Chemometrics in laser‐induced breakdown spectroscopy

Analysis of time‐resolved laser‐induced breakdown spectra by mean field‐independent components analysis (MFICA) and multivariate curve resolution–alternating least squares (MCR‐ALS)

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