1/4/2023 0 Comments Ali 3329c![]() ![]() The University of Kansas is a public institution governed by the Kansas Board of Regents.This powerful tool has been designed to carry out chemical shift perturbation analysis for fragment-based drug discovery. Mnova Binding automatically processes 2D HSQC type of protein-ligand titration spectra, tracks the peak movement, and computes the Kd‘s for multiple peaks. This tutorial intends to guide you through the main steps of your chemical shift perturbation analysis. There a couple of ways to load your data into Mnova: Create a stacked plot manuallyįirst you need to selecting your raw data manually. from “1” to “9”) and drag and drop them into Mnova. Use the 'Data Browser' panel (it has to be activated from main menu 'View/Panel Data Browser').Īlso, with the “+” button you can add the path where your data are located.Īs in the first option, select the folders containing raw data and drag&drop them into Mnova. Once spectra are opened in Mnova select all pages containing the desired spectra. Selection can be done either by doing right click ’Select all’, or pressing SHIFT while selecting. Then click on the icon highlighted below in order to superimpose selected items (alternatively the same command is located in the main menu 'Stack/Superimpose Items').įinally the stacked plot is created in a new page, as the second page after the first selected spectrum of the stack. You can also rename the page (right click ’Edit Page Title’) or delete pages containing individual spectra. ![]() The overall colors palette can be changed from the 'Properties' window (double click on the spectra or go to the main menu ‘Edit’/Properties') by changing the starting colour of the Stacked /Hue Color (in this case it has been changed into red) If the script runs properly you should obtain something like this: Stacked Item Set Visualization into View= “Superimpose”, Palette=“Hue” and click ‘Ok’.Fill the “Data Folder” field, pointing to the pathway where spectra are stored (click on “preview file” to check which spectra would be included in the stacked).On the menu select Script/Import/Directory Spectra Stack to automatically open and stack a serie of spectra located under the same folder. Individual spectrum palette can be changed. Select the spectrum from the Stacked Table (in this case raw_data.6.ser). ![]() Open ‘Properties’ window as described above. Click on the palette of the 2D entry (it opens the “2D Spectrum Palette” window). Double click on a color (green or blue) allows user to select a different color for either positive or negative 2D contours. ![]()
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