MestReNov software is an efficient and practical NMR data analysis and processing aid, MestReNov software is powerful and the main body is divided into four parts: NMR, MS, NMRPredict Desktop and DB. MestReNov Chinese brings users many practical functions for NMR and LC/MS data processing analysis, prediction, publication, validation and data storage, retrieval and management, as well as seamless data sharing.
MestReNov software features
1. [New! Mnova ElViS Electronic and Vibrational Spectroscopy
Our electronic and vibrational spectroscopy plug-in Mnova ElViS is designed to handle and analyse various forms of optical spectroscopy data including UV / Vis, NIR / MIR, Raman, fluorescence and more.
2. [New version: Mnova Screen version 1.3
The new Mnova screen version implements improvements such as a redesigned data entry and result editor interface, easier import/export of results, improved hit and specificity detection algorithms, and reading of reference and Bruker FBS from Mnova DB. This new version also provides advanced support for Bruker’s FBS (fragment-based filtering).
3. [Compliance tools Digital signatures].
MestReNov software includes two brand new features to assist customers in regulated markets (i.e. CFR21 Part 11, GxP): digital signatures and audit trails.
4. [Compliance Tools Audit Trail]
Audit Trail tracks and reports on any processing operations performed on your Mnova documents. mestrelab also offers compliance services to help customers with validation and is happy to conduct audits on their behalf.
5. [MRI Prediction
A new pooled NMR prediction, MestReNov software uses several prediction algorithms (e.g. machine learning, incremental, HOSE codes, etc.) designed to improve the accuracy and precision of 1H and 13C NMR predictions.
6. [NMR assignment].
Starting with the MestReNov software, 2D multiplexes can be assigned in 2D and the selected multiplex lens can be highlighted by hovering over the spectrum. We have implemented “uniform” assignments where the chemical shifts are calculated based on the multiples corresponding to the different experiments.
7. [2D NMR resolution booster].
A new algorithm for 2D NMR spectral resolution enhancement.
8. [Custom NMR data import].
mestrenova14 has powerful new features to customize how data is imported, e.g. by selecting raw data or processed data.
9. [Improved Stacked Plots].
In addition to vertical stacking plots, mestrenova14 also allows horizontal stacking of spectra.
10. [Mnova NMR suggested processing tool
This tool is typically used for liquid phase NMR spectroscopy of small molecules and provides the most sensible processing option for most 1D and 2D NMR spectra. An “auto-reference” option based on solvent peaks can also be used.
11. [Mnova NMR NMReData].
Outputs NMR information in the new NMReData standard format. Export information such as assignments, couplings and spectral descriptions to a zip file containing SDF files with added labels and raw data.
12. [Mnova NMR-NMR VOI based compression
A new efficient VOI compression algorithm for NMR spectra that improves the performance of principal component analysis (PCA): compression of multidimensional NMR spectra allows faster and more accurate analysis of complex samples.
13. [New features selected for Mnova MS
Labels can be added to mass spectrometry peaks and annotated objects in MS plots (manually or via script) have been improved.
Relative masses can be displayed as peak labels instead of absolute values.
Deconvolution of the spectrum, setting the desired abundance threshold, charge state range, m/z ratio and deconvolution mass range.
Predict the mass spectrum and find the predicted fragments on your own experimental spectra, starting with the molecular formula and setting the expected adducts.
14. [Mnova DB].
Mnova DB can now handle electronic and vibrational spectral data (Mnova ElViS) and search by curve/profile similarity. In addition, we have implemented a new peak search interface that allows you to filter by peak type and flag.
MestReNov software features
1. There are versions for Windows, Mac and Linux,
2. The MestReNov software supports Simplified Chinese and builds on the functionality of the previous version to make data processing operations easier.
3, mainly consists of NMR, MS and NMRPredict Desktop three common plug-in, is a set of NMR and LC/MS data processing analysis, prediction, publication, validation and data storage, retrieval and management functions
4, has a powerful and sound, easy to operate humane, accurate and beautiful processing results and other advantages.
5, there are many advanced features (including DB, Verify, qNMR, Screen and ReactionMonitor plug-ins) available for non-conventional analysts.
Tutorial on using MestReNov
Step 1: Calibration
To analyse a nuclear magnetogram, you must first know how to open it (take a material I made as an example, the solvent is CDCl3). Open the folder, select any file (take acqus as an example) and then choose to open it with MestReNova. The most common ones we use are the buttons in the red box in the picture below.
Once opened, the software interface is shown below.
First use the buttons in the red box in the figure below to zoom in on the area you want to focus on, in general we start by looking at the aromatic region, i.e. the area with a chemical shift of around 7.
Use the key in the red box to calibrate the solvent peak (select the peak near 7.26 and change the ppm value to 7.26)
Step 2: Calibrate the peaks
Select the icon in the red box in the diagram and use manual peak labelling. Select the peak you want to label and then release your hand.
The chemical shift values for the peaks are shown below. Same as above for the alkyl region.
Step 3: Integration
Select the button in the red box in the diagram to select manual integration. After calibration it is shown in the diagram.
Step 4: Calibration of the dipole moment
Select the button in the red box in the diagram and choose “Automatic”.
The computer will then automatically calculate the parts that have already been integrated. The result is shown in the figure below.
Normally, the NMR spectra are not included in the body of the article, they are usually in the supporting information and the text is usually in the body of the article. Don’t worry, I’ll tell you how to convert the spectra into text.
Click on “Report” and the textual results of the NMR analysis will appear in the graph.
Once selected, you can paste it directly into your text (don’t forget to remove the boxes).
Step 5: Retouching and embellishing
Once the analysis is correct, if you put the diagram directly into the text, it will always look a little bit like peacekeeping with the white background, so in order to make the diagram look more harmonious, we need to embellish it.
Select the ‘small hand’ in the red box in the picture and double left click in the margin.
Select the second tab on the right and tick off the two check marks in 3 as shown in the diagram so that the background of the diagram becomes blank.
Check off “Vertical” so that the vertical coordinates in the chart are gone.
Select the 3rd tab, as shown, and choose the appropriate font size etc.
Select the 4th tab, as shown in the picture, and check off “Curve” to remove the curve; change 2% to 3% and move the points up.
Finally, select “OK” and you have a nice NMR image.
In order to make the graphs distortion free when zooming in and out, we need to save the graphs as vector images.
Select File, save as, set the save type to tiff and save as a vector image.