title: Optimization and automation of quantitative NMR data extraction.
abstract: NMR is routinely used to quantitate chemical species. The necessary experimental procedures to acquire quantitative data are well-known, but relatively little attention has been applied to data processing and analysis. We describe here a robust expert system that can be used to automatically choose the best signals in a sample for overall concentration determination and determine analyte concentration using all accepted methods. The algorithm is based on the complete deconvolution of the spectrum which makes it tolerant of cases where signals are very close to one another and includes robust methods for the automatic classification of NMR resonances and molecule-to-spectrum multiplets assignments. With the functionality in place and optimized, it is then a relatively simple matter to apply the same workflow to data in a fully automatic way. The procedure is desirable for both its inherent performance and applicability to NMR data acquired for very large sample sets.
authors.affiliation: Mestrelab Research, S.L Feliciano Barrera 9B - Baixo, 15706 Santiago de Compostela, Spain. mike@mestrelab.com
authors.forename: Michael A
authors.initials: MA
authors.lastname: Bernstein
authors.forename: Stan
authors.initials: S
authors.lastname: Sýkora
authors.forename: Chen
authors.initials: C
authors.lastname: Peng
authors.forename: Agustín
authors.initials: A
authors.lastname: Barba
authors.forename: Carlos
authors.initials: C
authors.lastname: Cobas
mesh_terms: D000465:Algorithms; D001330:Electronic Data Processing / Q000379:methods* / Q000592:standards; D009682:Magnetic Resonance Spectroscopy / Q000379:methods* / Q000592:standards; D019999:Pharmaceutical Solutions / Q000032:analysis
chemical_list: D019999:Pharmaceutical Solutions