Information theory applied to selection of peaks for retrieval of mass spectra

Marlen, Geert. Van; Dijkstra, A.

doi:10.1021/ac60367a029

Cited by 44 publications

(22 citation statements)

References 11 publications

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“…Although its applicability in XRF analysis is still limited, chemometrics, which is a relatively new discipline for mining (management, analysis, and visualization of large data sets) and extracting relevant physical and chemical information from extensive and complex multivariate data such as spectroscopic measurements, may be utilized to overcome some of these challenges. Analytical spectra carry various (explicit and implicit) signatures concerning the properties of analyzed materials.…”

Section: Introductionmentioning

confidence: 99%

Principal component analysis‐assisted energy dispersive X‐ray fluorescence spectroscopy for non‐invasive quality assurance characterization of complex matrix materials

et al. 2012

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The analytical challenges in direct quality assurance analysis of complex matrices (extreme matrix effects, spectral overlap, poor signal-to-noise ratio (SNR) for trace analytes, 'dark matrix', imprecise geometry, need for sample integrity) by energy dispersive X-ray fluorescence (EDXRF) spectrometry necessitate development of novel techniques for material characterization. We demonstrate the utility of principal component analysis (PCA) in isotope-excited EDXRF spectrometry of a complex matrix (in this case lubricating oil) in the context of a newly developed EDXRF and scattering (EDXRFS) technique. Lubricating oil quality may be interpreted in terms of its viscosity, anti-wear, anti-oxidation, and anti-rust properties, which are detectable via B, Ca, Mg, Zn, Fe, Na additives (quality markers). Our method involves simultaneous non-invasive acquisition of both fluorescence and scatter spectra from samples held in a propylene dish, and their modeling in a reduced multidimensional space for an interpretable overview that is analytically more useful than, and complementary to, fluorescence peak-based quantitation of the additives; by this method, only Fe and Zn are directly detectable, but with SNR of the fluorescence peak 15-20 times poorer compared with analysis after sample digestion. Although Fe and Zn cannot distinguish the various lubricating oil brands, it can differentiate authentic from adulterated. The method was however found to be analytically useful when combined with PCA: various brands of lubricating oil were discriminated in addition to the detection of adulteration. PCA processing of the spectra showed that the most important quality assurance spectral signature information responsible for the success is contained in the scatter region (low-Z elements). Evaluation of the performance of the method with respect to SNR (i.e. analysis time and therefore speed) showed that there was no significant difference in method performance of analysis live time in the range 100-1000 s, showing proof of concept for rapid characterization of complex matrix materials by PCA-assisted EDXRFS.

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Section: Introductionmentioning

confidence: 99%

Principal component analysis‐assisted energy dispersive X‐ray fluorescence spectroscopy for non‐invasive quality assurance characterization of complex matrix materials

et al. 2012

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“…For example, Dijkstra [13], a former industrialist, investigated the encoding, storage, and retrieval of spectra, which was an issue at that time due to the limited storage space and processing capacity of computers. For example, Dijkstra [13], a former industrialist, investigated the encoding, storage, and retrieval of spectra, which was an issue at that time due to the limited storage space and processing capacity of computers.…”

Section: A New Wavementioning

confidence: 99%

“…This was a better fit with what we were doing at the time. For example, Dijkstra [13], a former industrialist, investigated the encoding, storage, and retrieval of spectra, which was an issue at that time due to the limited storage space and processing capacity of computers. Smit [14] worked on the digital processing of analytical signals.…”

Section: A New Wavementioning

confidence: 99%

i‐Chemometrics

Vandeginste

2015

Journal of Chemometrics

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When I was a young scientist, it was rare for me to read publications that were over 10 years old. How does one know what interesting information lies in publications older than oneself? A great deal of people investigate the roots of their family, likewise a scientist may also be interested in the roots of their science. This account attempts to achieve both: to provide some direction toward old and interesting literature and to share my passion of Chemometrics. Copyright © 2015 John Wiley & Sons, Ltd.

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“…Van Marlen and Dijkstra [24] calculated the information content for the identification of binary coded mass spectra by retrieval and determined the optimal sequence of masses which contained the most information. A set of approximately 10,000 low resolution mass spectra were binary encoded using a threshold intensity level of 1 % of the intensity of the base peak.…”

Section: E=h(xiy)= P(yj) H(xlyj)mentioning

confidence: 99%

Measurement and control of information content in electrochemical experiments

Perone¹,

Ham²

1985

J. RES. NATL. BUR. STAN.

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One of the most important problems in chemical analysis is the interpretation of analytical data. The difficulty of this task has been further compounded by the data explosion. Chemical information relevant to the particular analysis problem is hidden within excessive amounts of data, This problem could be alleviated through knowledge and control of the information content of the data. Information theory provides a means for the definition, evaluation, and manipulation of quantitative information content measurements. This paper provides a general review of some of the basic concepts in information theory, including history, terminology, entropy, and other information content measures. The application of information theory to chemical problems requires some modifications. The analyst is usually only interested in a subset of the information (data) which has been collected. Also, this relevant chemical information is dependent upon not only the informational goals of the problem, but the completely specified procedure as well. This paper reviews chemical applications of information theory which have been reported in the literature including applications to qualitative analysis, quantitative analysis, structural analysis, and analytical techniques. Measures of information and information content and figures of merit for performance evaluations are discussed. The paper concludes with a detailed discussion of the application of information theory to electrochemical experiments and the empirical determination of the information content of electroanalytical data.

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Information theory applied to selection of peaks for retrieval of mass spectra

Cited by 44 publications

References 11 publications

Principal component analysis‐assisted energy dispersive X‐ray fluorescence spectroscopy for non‐invasive quality assurance characterization of complex matrix materials

Principal component analysis‐assisted energy dispersive X‐ray fluorescence spectroscopy for non‐invasive quality assurance characterization of complex matrix materials

i‐Chemometrics

Measurement and control of information content in electrochemical experiments

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