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PSDI Glorius Plot Generator

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Organic chemists typically report only positive experimental outcomes (e.g., high yielding processes or those with high selectivity for a desired product). The PSDI Glorius Plot Generator provides enables you to visualise the sensitivity of a given chemical transformation to user-defined reaction conditions.

Using the Glorius Plot Generator​

A plot can be generated for your chosen reaction outcome of interest (for example, reaction yield, ee or de) and the various test conditions used in your sensitivity analysis. Repeat reactions for each test condition can also be included in the plot.

You can customise the settings of the generated plot to match your requirements and then download it as an image or as a part of a FAIR data package. You can also save your progress with the plot if you want to add additional conditions or repeats of the analysis.

Access the service using this link, PSDI Glorius Plot Generator.

Generating the Glorius Plot​

In the Data Input section:

  1. Add a Title for your plot.
  2. Select the reaction outcome under test from the Outcome dropdown. If you select Other from the list, add a name for the outcome in the text box that appears.
  3. Select the number of Test conditions in your analysis from the list. A minimum of 3 and a maximum of 12 are required.
  4. Select the Number of experiments conducted for each test condition. This is the number of times that you repeated the analysis. The maximum number of repeats is 10.
  5. In the text box next to Standard Conditions, enter the value of your selected reaction outcome. This is the value that the other conditions will be compared to when the plot is generated.
  6. For each condition in the analysis, add a label and a value. If you need to add or remove conditions, use the plus and minus buttons next to that row.
  7. Select which Value to plot from the options. If you include values from repeated experiments, the option to display the Mean values on the plot is available.

The generated plot is displayed below the Data Input section. The plot updates automatically when you change the data, but you can turn this off by clearing the Auto‑update checkbox and regenerating the plot manually using the Regenerate Plot button.

Customising your plot​

You can change a variety of settings for the plot such as the style, colours, fonts, and size in the Plot Configuration section. To configure the plot:

  1. (Optional) Choose your preferred Plot style. Choosing the Fan style can enhance the readability of your plot.
  2. (Optional) Select your preferred font sizes for the Condition label and the Axis label. Ensure Scale font size with plot size is checked if you want to keep the labels in proportion when you resize the plot.
  3. (Optional) Change the size for your plot by adjusting the values for Plot width and Plot height. To change the shape of the plot image from a square to a rectangle, uncheck the Lock aspect ratio checkbox and adjust the settings as required. Click the Reset Size and Shape button to reset the plot width, height, and font sizes back to their default settings.
  4. (Optional) Set the scale of the chart by changing values for Minimum and Maximum output. Enter a value for the Band width size to suit your scale.
  5. (Optional) Choose a Colour scheme from the list, the default option is Colourblind-friendly. You can create your own colour scheme if required by selecting Custom from the list and using the colour pickers to set the colour for the highest and lowest outputs.
  6. Select what order you would like your output values to be displayed on the plot using the options in the Data arrangement list.

Saving your progress and resuming work on the plot​

At any time whilst working on the plot you can save the data that you have entered and preferences you have selected for the plot. You progress is saved in the form of a JSON file. You can later return to the PSDI Glorius Plot Generator and reload the same file to continue working on your plot.

To save your progress, click the Save Progress button. The file will be saved in your Downloads folder with the name glorius_plot_data.json.

To resume working on your plot at a later time:

  1. Navigate to the Save your progress section.
  2. Click Choose File and locate your glorius_plot_data.json file.
  3. Click the Resume Work button to upload your saved data and settings.

Export your plot as an image​

You can export your Glorius plot as a PNG or SVG image file using the Download PNG and Download SVG buttons. PNG images are compatibility with a range of software and can be added to a variety of documents, whilst the SVG format enables you to edit and resize the image without losing detail.

Exporting your plot as a FAIR data package​

If you want to share your Glorius plot or include it with a publication, you can export a FAIR data package to accompany your plot by providing some additional information. If you choose not to add any additional information, a simple version of the data package will instead be exported. The more information you can provide, the more useful the data package will be for others.

The FAIR data package is provided in the form of an RO-Crate which contains the data, the plot, a PDF Electronic Supplementary Information file, a README, and machine-readable metadata which describe the content of the data package.

To export your plot as part of a FAIR data package, click the Export data package button. This will expand the Export a FAIR data package section which enables you to enter additional information describing yourself and your analysis as detailed in the sections below.

About your experiment​

Adding additional information about your analysis enables others to understand the experimental conditions that gave rise to the outcomes illustrated by the Glorius plot.

  • Adding a ChemDraw (CDXML) file enables chemical information to be linked to your data. To add a ChemDraw file click Select CDXML File and locate your CDXML file. This file will be included when the data package is exported.
  • Add a description of the experimental conditions that give the outcome that you reported for the Standard Conditions of your chemical process in the text box provided.
  • For each of your test conditions, describe how they differ from the Standard Conditions of your chemical transformation in the text boxes provided.

About this dataset​

Information about the dataset enables others to understand the purpose of the dataset and the licence conditions associated with using it.

  • The title for the dataset is prepopulated with the title you specified for the plot, but you can choose to give it a different name if desired by changing the text in the Title text box.
  • A short description of the purpose of a Glorius plot is provided in the About text box, but this text can be customised to give more information about your experiment as required. If you change the values for Title or About and need to reset them to the default settings, click Reset to default title and description.
  • Select a Licence for your dataset from the options available, or add the Name and Link for a different licence. You can use the links in the interface to read more about licences to help you choose.

Bibliographic information​

Providing information about those involved in the creation of the dataset ensures that you can get proper credit for your work. Providing a permanent identifier in the form of an ORCID iD helps others to find you and your research, even when you change institution, and adding an email helps others to contact you if they have questions.

  • Enter a Name and ORCID iD. You can use the Lookup ORCID button to search for an existing ORCID iD or use the Create ORCID iD to create one. Click the Add another contributor button to add additional Name and ORCID fields that can be completed.
  • Add an email address in the Primary contact email text box.
  • A citation is generated based on the information that you have provided, but can be edited if required.

Downloading the FAIR data package​

The File Structure section shows the structure of the data package and the files that will be generated based on the information that you have provided.

Once you are ready to download the data package, click the Download Data Package button. A zip file glorius-plot-ro-crate.zip prefixed with the date and time of creation is downloaded to your Downloads folder.

If you want to amend and regenerate the data package at a later point in time, ensure that you save your progress using the steps described above.

What to do next​

Related links:

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