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Big (Bio)Chemical Data Mining Using Chemometric Methods: A Need for Chemists

AutorTauler, Romà; Parastar, H.
Palabras claveChemometrics
Big Data
Omics Science
Chromatography
mass spectrometry
Fecha de publicación23-mar-2018
EditorWiley-VCH
CitaciónAngewandte Chemie - International Edition (2018)
ResumenThis review aims to demonstrate abilities to analyze Big (Bio)Chemical Data (BBCD) with multivariate chemometric methods and to show some of the more important challenges of modern analytical researches. In this review, the capabilities and versatility of chemometric methods will be discussed in light of the BBCD challenges that are being encountered in chromatographic, spectroscopic and hyperspectral imaging measurements, with an emphasis on their application to omics sciences. In addition, insights and perspectives on how to address the analysis of BBCD are provided along with a discussion of the procedures necessary to obtain more reliable qualitative and quantitative results. In this review, the importance of Big Data and of their relevance to (bio)chemistry are first discussed. Then, analytical tools which can produce BBCD are presented as well as some basics needed to understand prospects and limitations of chemometric techniques when they are applied to BBCD are given. Finally, the significance of the combination of chemometric approaches with BBCD analysis in different chemical disciplines is highlighted with some examples. In this paper, we have tried to cover some of the applications of big data analysis in the (bio)chemistry field. However, this coverage is not extensive covering everything done in the field.
Versión del editor10.1002/anie.201801134
URIhttp://hdl.handle.net/10261/168080
DOI10.1002/anie.201801134
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