title: Sorting of Single Biomolecules based on Fourier Polar Representation of Surface Enhanced Raman Spectra.
abstract: Surface enhanced Raman scattering (SERS) spectroscopy becomes increasingly used in biosensors for its capacity to detect and identify single molecules. In practice, a large number of SERS spectra are acquired and reliable ranking methods are thus essential for analysing all these data. Supervised classification strategies, which are the most effective methods, are usually applied but they require pre-determined models or classes. In this work, we propose to sort SERS spectra in unknown groups with an alternative strategy called Fourier polar representation. This non-fitting method based on simple Fourier sine and cosine transforms produces a fast and graphical representation for sorting SERS spectra with quantitative information. The reliability of this method was first investigated theoretically and numerically. Then, its performances were tested on two concrete biological examples: first with single amino-acid molecule (cysteine) and then with a mixture of three distinct odorous molecules. The benefits of this Fourier polar representation were highlighted and compared to the well-established statistical principal component analysis method.
authors.affiliation: Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS, Université Bourgogne Franche-Comté, 21000 Dijon (France).
authors.forename: Aymeric
authors.initials: A
authors.lastname: Leray
authors.affiliation: Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS, Université Bourgogne Franche-Comté, 21000 Dijon (France).
authors.forename: Thibault
authors.initials: T
authors.lastname: Brulé
authors.affiliation: Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS, Université Bourgogne Franche-Comté, 21000 Dijon (France).
authors.forename: Mickael
authors.initials: M
authors.lastname: Buret
authors.affiliation: Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS, Université Bourgogne Franche-Comté, 21000 Dijon (France).
authors.forename: Gérard
authors.initials: G
authors.lastname: Colas des Francs
authors.affiliation: Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS, Université Bourgogne Franche-Comté, 21000 Dijon (France).
authors.forename: Alexandre
authors.initials: A
authors.lastname: Bouhelier
authors.affiliation: Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS, Université Bourgogne Franche-Comté, 21000 Dijon (France).
authors.forename: Alain
authors.initials: A
authors.lastname: Dereux
authors.affiliation: Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS, Université Bourgogne Franche-Comté, 21000 Dijon (France).
authors.forename: Eric
authors.initials: E
authors.lastname: Finot
mesh_terms: D000465:Algorithms; D015374:Biosensing Techniques; D003545:Cysteine / Q000737:chemistry; D008962:Models, Theoretical; D009010:Monte Carlo Method; D009812:Odorants / Q000032:analysis; D013059:Spectrum Analysis, Raman / Q000379:methods
chemical_list: D003545:Cysteine
references.citation: Annu Rev Food Sci Technol. 2013;4:369-80
references.pmid: 23297774
references.citation: Annu Rev Biophys Bioeng. 1984;13:105-24
references.pmid: 6378065
references.citation: Biophys J. 2008 Jan 15;94(2):L14-6
references.pmid: 17981902
references.citation: Curr Opin Biotechnol. 2009 Feb;20(1):63-73
references.pmid: 19268566
references.citation: Anal Chim Acta. 2008 Jul 14;620(1-2):8-26
references.pmid: 18558119
references.citation: Anal Chim Acta. 2013 Oct 24;800:56-64
references.pmid: 24120168
references.citation: Appl Spectrosc. 2014;68(8):890-9
references.pmid: 25061790
references.citation: Anal Chem. 2007 Nov 1;79(21):8411-5
references.pmid: 17915937
references.citation: J Phys Chem C Nanomater Interfaces. 2008 Mar 11;112(13):4880-4883
references.pmid: 19424458
references.citation: J Agric Food Chem. 2014 May 14;62(19):4466-74
references.pmid: 24773134
references.citation: Analyst. 2013 Dec 7;138(23):7075-8
references.pmid: 24066350
references.citation: Biosens Bioelectron. 2014 Jan 15;51:238-43
references.pmid: 23973735
references.citation: Mar Pollut Bull. 2004 Aug;49(3):229-34
references.pmid: 15245987
references.citation: Anal Chem. 2014 May 6;86(9):4115-9
references.pmid: 24684208
references.citation: Anal Chem. 2010 Nov 1;82(21):9058-65
references.pmid: 20925393
references.citation: Science. 1997 Feb 21;275(5303):1102-6
references.pmid: 9027306
references.citation: Biomed Opt Express. 2014 Aug 28;5(9):3238-51
references.pmid: 25401035
references.citation: Sci Rep. 2014 Apr 23;4:4751
references.pmid: 24756153
references.citation: Talanta. 2014 Sep;127:269-75
references.pmid: 24913887
references.citation: Chem Soc Rev. 2008 May;37(5):912-20
references.pmid: 18443676
references.citation: Biosens Bioelectron. 2008 Dec 1;24(4):923-8
references.pmid: 18799303
references.citation: Molecules. 2014 Nov 18;19(11):18980-92
references.pmid: 25412044
references.citation: Appl Spectrosc. 2014;68(6):617-24
references.pmid: 25014716
references.citation: Methods Appl Fluoresc. 2013;1(3):35001
references.pmid: 24040513
references.citation: Neurosci Lett. 1990 Mar 2;110(1-2):216-20
references.pmid: 2325885
references.citation: J Microsc. 2012 Oct;248(1):66-76
references.pmid: 22971219
references.citation: Anal Bioanal Chem. 2015 Feb;407(4):1089-95
references.pmid: 25399077
references.citation: Opt Express. 2012 Jun 4;20(12):12729-41
references.pmid: 22714302