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This is a major release that fixes several bugs and incorporates many new features on NMR, MS, Molecule Editor, Database and NMRPredict.
Find a complete list of all the enhancements and fixed bugs below or check our update page for a quick view of the new features implented during the last versions.
Edited Sum integration method
A new integration method, “Edited Sum” has been implemented, where the values from Sum method are corrected using a correction factor: Sum(Ps_i)/Sum(P_i). “Ps_i” are the selected peaks (by default, including Compound peaks and excluding Hidden, C13_Sat and Rotational); “P_i” are all peaks in the integration range. Int (Edited Sum) = Int (Sum)* (Sum(Ps_i)/Sum(P_i))
Data Analysis for Time-Domain studies
This feature will be used for the processing and analysis of low-field, time domain data acquired in Oxford Instruments.
Capability to display spectra by peak type It will be possible to display the spectra with ‘All Peaks’ (default view), only with ‘compound peaks’, only with ‘solvent+impurity’ peaks and also to generate a stack plot with the different views
Here you can find an example of the stacked sub-spectra view obtained from a 1H-NMR spectrum:
Ability to show the indirect FID after having applied a LP (e.g.) in t1
Currently you can display the processed fid before the second FT (in t1), under the option “Spectrum after 1st FT Processed”.
Frequency shift in f1 and f2 Frequency shift in f1 and f2 is possible by following the “Processing/Frequency Shift” menu. When applying for example 100 Hz in f2 or f1, a shift isapplied in f2 or f1 dimension, respectively:
Handling of coupling constants in the table of assignments
It will be possible to include coupling constants in the assignment table just by typing the value of the coupling followed by the atom number involved. If you want to add an ambiguous assignment, just type the coupling constant value and press the ‘enter key’ (a question mark will be added between brackets)
The couplings will be added by pairs, in the same way as in the correlations columns, i.e., when the J(2-3) is created, the coupling J(3-2) is also automatically added, with the same value. The table will give priority to the homonuclear couplings. Thus, when the user writes in a H row the atom number (without specify a proton), the coupling will be done between the protons. To add a coupling H-C, the user will have to write the atom symbol, for example, “C”. The same for the cases in which the user writes in a C row, the coupling will be done between the carbons, by default. In the case of CH2 with no equivalent protons: the user should type the correct proton notation in the coupling. If we want to add a coupling with the first proton of 13CH2, and the notation is cis/trans, the text should be “1.20(13cis)”. If we type “1.20(13′)”, we will get a message saying “the atom 13′ doesn’t exist in the molecule”.
Importing J couplings from SDfiles Improvements in PCA Ability to export the tables as CSV. Normalization step has to be introduced into the main PCA menu. New option to change the color of the spectrum based on the value of the loading value.
Enhancements in zoom cursor
The zoom cursor shows information about the position (same units as in spectrum scales). Once the starting position is selected, only the values for the ending position (f1, f2 or both dimensions, depending on the type of the zoom applied) are displayed.
This new feature can be toggled from the preferences.
Improvements in crosshairs and Info View
When activating the crosshair tool, the Cursor Info panel gets displayed automaticaly.
Small Improvements in SpinSimulation The simulated spectra are generated by default with 64K spectral size and -2 to 14 ppm range. Avoid duplicated labels in a Simulation when editing the group labels. Show transitions like GSD peaks instead of sticks in the simulated spectra.
Use filename as title in Oxford Instruments files Export to JCAMP-DX only the real part of spectra
Ability to search databases on several servers It will be possible to set different databases to be searched in located in two different servers via Preferences/Database/Search: Spectrum purity database definition has been added. Ability to sort on columns in Table view of DB browser
Visualize HMBC, ROESY and NOESY connectivity in the molecular structure Capability to graphically visualize (from the assignments) HMBC, ROESY and NOESY connectivity in the structure by double arrows between the coupling groups. Use expandable labels The labels for compacted groups can be expanded in 3 ways:
Treat Ac, Fm and Pr as labels instead of element names When entering any of these labels as expandable labels, they were recognized as the elements and not as the label. Ability to delete atoms or bonds by selecting them and pressing Del key An atom, a bond or multiple atoms can be deleted by selecting them and pressing the Delete key. Ability to draw bicyclic compounds connected through just one atom Spiro atoms can be drawn by adding cyclic templates while pressing ‘Shift key’. Capability to cut a bond keeping all the atoms It is possible to delete the bonds keeping the atoms (by holding down the Ctrl key). Deleting several atoms selected with lasso while pressing Ctrl key allows to keep neighbor terminal atoms. Capability to calculate the ‘Molecular Mass’ of molecules containing isotopes Capability to remove atom labels of individual atoms without getting a blank space Improved the behaviour of “draw chain”