title: ImatraNMR: novel software for batch integration and analysis of quantitative NMR spectra.
abstract: Quantitative NMR spectroscopy is a useful and important tool for analysis of various mixtures. Recently, in addition of traditional quantitative 1D (1)H and (13)C NMR methods, a variety of pulse sequences aimed for quantitative or semiquantitative analysis have been developed. To obtain actual usable results from quantitative spectra, they must be processed and analyzed with suitable software. Currently, there are many processing packages available from spectrometer manufacturers and third party developers, and most of them are capable of analyzing and integration of quantitative spectra. However, they are mainly aimed for processing single or few spectra, and are slow and difficult to use when large numbers of spectra and signals are being analyzed, even when using pre-saved integration areas or custom scripting features. In this article, we present a novel software, ImatraNMR, designed for batch analysis of quantitative spectra. In addition to capability of analyzing large number of spectra, it provides results in text and CSV formats, allowing further data-analysis using spreadsheet programs or general analysis programs, such as Matlab. The software is written with Java, and thus it should run in any platform capable of providing Java Runtime Environment version 1.6 or newer, however, currently it has only been tested with Windows and Linux (Ubuntu 10.04). The software is free for non-commercial use, and is provided with source code upon request.
authors.affiliation: Department of Chemistry, Laboratory of Organic Chemistry, University of Helsinki, PO Box 55, FI-00014, University of Helsinki, Finland. valtteri.makela@iki.fi
authors.forename: A V
authors.initials: AV
authors.lastname: Mäkelä
authors.forename: O
authors.initials: O
authors.lastname: Heikkilä
authors.forename: I
authors.initials: I
authors.lastname: Kilpeläinen
authors.forename: S
authors.initials: S
authors.lastname: Heikkinen
mesh_terms: D000465:Algorithms; D001786:Blood Glucose / Q000032:analysis; D006801:Humans; D008279:Magnetic Resonance Imaging; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D009821:Oils / Q000032:analysis; D010949:Plasma / Q000737:chemistry; D025341:Principal Component Analysis; D012984:Software
chemical_list: D001786:Blood Glucose; D009821:Oils