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

This 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.Hadi Parastar would like to thank Sharif University of Technology (SUT) of Iran for financial support for a short sabbatical leave at IDAEA-CSIC of Barcelona. Roma Tauler would like to thank the European Research Council for the European Union’s Seventh Framework Programme (FP/2007-2013) / ERC Grant Agreement no. 320737.Peer reviewe

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

This Review summarizes how big (bio)chemical data (BBCD) can be analyzed with multivariate chemometric methods and highlights some of the important challenges faced by modern analytical researches. Here, the potential of chemometric methods to solve BBCD problems that are being encountered in chromatographic, spectroscopic and hyperspectral imaging measurements will be discussed, with an emphasis on their applications 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. Thereafter, analytical tools which can produce BBCD are presented as well as the theoretical background of chemometric methods and their limitations when they are applied to BBCD. Finally, the importance of chemometric methods for the analysis of BBCD in different chemical disciplines is highlighted with some examples. In this work, we have tried to cover many of the current applications of big data analysis in the (bio)chemistry field.Hadi Parastar would like to thank Sharif University of Technology (SUT) of Iran for financial support for a short sabbatical leave at IDAEA-CSIC of Barcelona (grant no. G960613). Roma Tauler would like to thank the European Research Council for the European Union's Seventh Framework Programme (FP/2007–2013)/ ERC Advanced Grant Agreement no. 320737