Read in Standard Reference Compounds

Spectra of reference compounds can be imported in several different ways. In client-server mode reference spectra can be fetched from the server. Alternatively spectral data can be read from text files generated by dataChord or loaded from Bruker SBase files.

Fit Standards by Position and Scale

Reference spectra can be loaded into memory and aligned with the current experimental spectrum. Reference spectra are typically separated into signal containing regions. Each region can be independently aligned with the experimental data. Our automated alignment procedure will scan each signal region aover a specified range of points. At each position the baseline and scale is optimized to minimize the absolute value of the deviation of the reference and experimental data points. If a reference and experimental standard (DSS) signal are available and of known concentration then the absolute concentration of the compound can be calculated. Scanning can be done automatically across a whole set of spectra.

Setup Compounds as Standards

Tools are available to convert any experimental spectrum of a reference compound into the library format, including automated segmentation into signal containing regions.

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Linear Fit of Multiple Compounds

Simultaneous fitting of reference compounds can be done. A selected set of reference data is fit to a specific experimental spectrum using a Singular Value Decomposition technique. The fit can be repeated across all members of a set of experimental spectra.

News

2 August 2016: New Versions of NMRView, dataChord Spectrum Miner and Analyst, and NvFX

New Google Groups for NMRViewJ and NMRFx Processor

Our first publication on NMRFx appears at the Journal of Biomolecular NMR