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This is a key step in a number of related tasks and therefore deserves discussion in its own right. Whilst each of these steps is a subject in its own, we will concentrate in this article on the fundamental stage of multiplet selection. The score accounts for a number of relevant factors for a multiplet, including penalties for impurity peaks. Furthermore, this analysis provides a score for each multiplet that we can use (see below). Note that “Auto Assignments” are very effective with steps 1-3. The best multiplets are chosen to provide an average result and RMSD%.A quantitation number (e.g., concentration) is calculated for each multiplet.We then calculate AI/NN for each multiplet - the Absolute Integration divided by the number of nuclides it represents.Identify the multiplets in the spectrum and determine their type (doublet, etc.) and the number of nuclides each represents.Apply GSD peak picking and peak line classification.The workflow for qNMR in Mnova will be discussed in more detail at a later point, but for now we can consider the process to be made up of these steps:
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