title: Topological data analysis: A promising big data exploration tool in biology, analytical chemistry and physical chemistry.
abstract: An important feature of experimental science is that data of various kinds is being produced at an unprecedented rate. This is mainly due to the development of new instrumental concepts and experimental methodologies. It is also clear that the nature of acquired data is significantly different. Indeed in every areas of science, data take the form of always bigger tables, where all but a few of the columns (i.e. variables) turn out to be irrelevant to the questions of interest, and further that we do not necessary know which coordinates are the interesting ones. Big data in our lab of biology, analytical chemistry or physical chemistry is a future that might be closer than any of us suppose. It is in this sense that new tools have to be developed in order to explore and valorize such data sets. Topological data analysis (TDA) is one of these. It was developed recently by topologists who discovered that topological concept could be useful for data analysis. The main objective of this paper is to answer the question why topology is well suited for the analysis of big data set in many areas and even more efficient than conventional data analysis methods. Raman analysis of single bacteria should be providing a good opportunity to demonstrate the potential of TDA for the exploration of various spectroscopic data sets considering different experimental conditions (with high noise level, with/without spectral preprocessing, with wavelength shift, with different spectral resolution, with missing data).
authors.affiliation: Laboratoire de Spectrochimie Infrarouge et Raman, LASIR, CNRS UMR 8516, Bât. C5, Université Lille 1, Sciences et Technologies, 59655, Villeneuve d'Ascq, Cedex, France.
authors.forename: Marc
authors.initials: M
authors.lastname: Offroy
authors.affiliation: Laboratoire de Spectrochimie Infrarouge et Raman, LASIR, CNRS UMR 8516, Bât. C5, Université Lille 1, Sciences et Technologies, 59655, Villeneuve d'Ascq, Cedex, France. Electronic address: ludovic.duponchel@univ-lille1.fr.
authors.forename: Ludovic
authors.initials: L
authors.lastname: Duponchel
mesh_terms: D001695:Biology; D002623:Chemistry Techniques, Analytical; D002627:Chemistry, Physical; D015394:Molecular Structure; D013057:Spectrum Analysis
keywords: Analytical chemistry; Bacteria; Big data exploration; Biology; Chemometrics; Physical chemistry; Raman spectroscopy; Topological data analysis