title: Improving the Performance of High-Precision qNMR Measurements by a Double Integration Procedure in Practical Cases.
abstract: Quantitative (1)H NMR (qNMR) is a widely applied technique for compound concentration and purity determinations. The NMR spectrum will display signals from all species in the sample, and this is generally a strength of the method. The key spectral determination is the full and accurate determination of one or more signal areas. Accurate peak integration can be an issue when unrelated peaks resonate in an important integral region. We describe a "hybrid" approach to signal integration that provides an accurate estimation of signal area, removing the component(s) that may arise from unrelated peaks. This is achieved by using the most accurate integration method for the region and removing unwanted contributions. The key to this performing well, and in almost all cases, is the use of areas from deconvolved peaks. We describe this process and show that it can be very successfully applied to cases where the highest precision is required and for more common cases of NMR-based quantitation.
authors.affiliation: Bundeskriminalamt-KT12 , 65173, Wiesbaden, Germany.
authors.forename: Torsten
authors.initials: T
authors.lastname: Schoenberger
authors.affiliation: Bundeskriminalamt-KT12 , 65173, Wiesbaden, Germany.
authors.forename: Sonja
authors.initials: S
authors.lastname: Menges
authors.affiliation: Mestrelab Research , S.L Feliciano Barrera 9B-Baixo, 15706 Santiago de Compostela, Spain.
authors.forename: Michael A
authors.initials: MA
authors.lastname: Bernstein
authors.affiliation: Mestrelab Research , S.L Feliciano Barrera 9B-Baixo, 15706 Santiago de Compostela, Spain.
authors.forename: Manuel
authors.initials: M
authors.lastname: Pérez
authors.affiliation: Mestrelab Research , S.L Feliciano Barrera 9B-Baixo, 15706 Santiago de Compostela, Spain.
authors.forename: Felipe
authors.initials: F
authors.lastname: Seoane
authors.affiliation: Extra Byte , Via Raffaello Sanzio 22C, Castano Primo I-20022, Italy.
authors.forename: Stanislav
authors.initials: S
authors.lastname: Sýkora
authors.affiliation: Mestrelab Research , S.L Feliciano Barrera 9B-Baixo, 15706 Santiago de Compostela, Spain.
authors.forename: Carlos
authors.initials: C
authors.lastname: Cobas