Historically, this automatic analysis was based on Quantum Mechanical (QM) methods. Whenever practicable, this should be done as automatically as possible by the NMR Software. Nonetheless, if we restrict the context to that of the simple analysis of small molecules for their characterization, peak picking is usually applied to the calculation of coupling constants and chemical shifts, (in other words determination of the spin system(s) in the spectrum).
The question is: What is the purpose of applying peak picking? Well, there is no definitive answer and it depends upon the particular application.
For example, some can resolve overlapped peaks better than others ( ), others operate more efficiently with spectra with low SNR, etc.), but the important element I would like to highlight here is the fact that the output of any peak picking algorithm is just a plain list of significant points in a spectrum. Figure 1: Illustration of traditional peak pickingĮach NMR application might offer different levels of sophistication in the peak picking algorithms.
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