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The element Reactions can be used to summarize all actions that involve several substances, materials or chemicals. Samples are always an essential part of reactions. In general, the more carefully the Chemotion ELN user documents the use of samples and differentiates between the individual actions (e.g. use of split and copy), the easier it is to document reactions and analyze the individual influences on a successful reaction.
Reactions are numbered consecutively and displayed in the list of reactions in reverse order. The reaction name is preceded by the abbreviation of the Chemotion ELN owner such that reactions can be clearly identified. If you want to assign another name to the reaction, you can do this by making an entry in the Name field within the Scheme tab or Properties tab.
Reactions can be generated from the action bar by pressing and choosing Create Reaction. If the user is in the reaction tab, the action button for adding is already set up accordingly to adding reactions. It looks like this , and you can make the selection directly.
Once a reaction is generated, its details modal pops up, and the user can fill the reaction with the interacting samples and the resulting products from within the Scheme tab. More details about populating a reaction with samples can be found in the Details modal for reactions chapter.
To balance your equation, changing coefficients is still not possible, so you need multiple samples to express a single molecule when it has a coefficient more than one. This step is important for correct calculations of the yield.
Reactions in the element bar
In the element bar, the reaction tab has the symbol . The number right next to the reaction symbol indicates the number of reactions within the selected collection. The number in parentheses shows the number of selected reactions within the collection. The reactions list shown in the figure above appears when the Chemotion ELN is opened if no detail level has been selected. When selecting the level of detail by selecting a reaction, the reactions list is reduced and the details modal appears.
The view of the reactions list differs from the view of samples list mainly by the absence of the gray and white areas as there is only the possibility to copy reactions, with no other similar yet different functions such as Split in case of samples. On the right-side of each reaction, there's a cross to enable dragging & dropping of reactions. In case other elements are available to drop reactions within them (such as a research plan), the cross is colored in blue to indicate that it is active, otherwise, it appears in gray, and it can be used in this case.
The user can filter their reaction either by creation date, or update day. The image above shows a calendar icon which corresponds to a filter by creation date. Next to the calendar are the fields From and To. Clicking on them opens a calendar for the user to pick the desired days. Pressing on the calendar icon switches to filter by update date, and here the calendar appears like this .
Another method for filtering is using text search or structure search from the toolbar. More details about those methods can be found in the Toolbar page.
By clicking on the reaction list, a reaction detail window will open up on the right side. This tab allows the editing of the reaction as illustrated below.
Reaction detail window
This reaction detail model includes 5 main tabs named
Green Chemistry. All of those share the reaction panel, which includes the reaction equation.
The order and the visibility of these tabs can be changed by clicking on the sky-blue tabs layout button on the right side. When the tabs layout button is clicked, a small table window pops up.
The order of any tab can be changed simply by clicking and dropping it to the position where the user wants. To hide a tab, the user has to click and drag it to the far right side of the table.
To make it visible, drag and drop it again at the desired position.
The reaction equation can be zoomed in or out by hovering with the mouse anywhere over the reaction panel and scrolling the mouse cursor up or down.
Export sample from selection
"Export sample from selection" is a function which allows the user to export sample data from the selected reaction, sample, or else. To export sample data, navigate to the action bar and click the dropdown export menu . A window modal Select Data to Export will open up when Export samples from selection in the dropdown export menu is clicked. This window offers the user a set of data about the sample to select for export. The data, which can be exported are divided into 5 main types as shown in the image below. The Export of the data is offered into 2 data formats (XLSX/SDF) by clicking on the orange export button at the end of the window.