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Pipeline publication

[…] ses statistical approaches to initially align multiple NMR spectra, to scale or normalize the aligned spectra, and then to identify interesting spectral regions (e.g. binning) or peaks that differentiate cases from controls (Smith et al. ; Barton et al. ; Lindon et al. ; Beckonert et al. ). This approach, which is often called statistical spectroscopy, performs compound identification or quantification only after the most interesting peaks have been identified. This final identification step may use spectral deconvolution, compound spike-in methods or peak look-up tables (Martinez-Arranz et al. ). A variety of software packages for NMR statistical spectroscopy have been developed including, MetAssimulo (Muncey et al. ), Automics (Wang et al. ), Statistical total correlation spectroscopy (Cloarec et al. , ), and MVAPACK (Worley and Powers )., For relatively simple biofluids such as serum, plasma, cerebrospinal fluid (CSF), fecal water, juice, wine or beer, NMR spectral deconvolution approaches appear to work very well (Ravanbakhsh et al. ). Extensive spectral libraries now exist for many of these biofluids and a number of the deconvolution software tools are becoming almost fully automated. Indeed, some software packages can be extremely fast and robust with compound coverage easily exceeding 90% and compound quantification errors often below 10% (Worley and Powers ; Zheng et al. ; Hao et al. ; Mercier et al. ; Ravanbakhsh et al. ). On the other hand, for very complex biofluids such as cell growth m […]

Pipeline specifications

Software tools MetAssimulo, Automics, MVAPACK
Chemicals Hydrogen