Development of a Graphical User Interface For Easier Overview of Historical Chromatography Data

Abstract

Chromatography is a separation technique frequently used in the purication of
medicinal drugs. In studies and project at the department of chemical engineering at Lund University a large amount of data have been generated through the use of their research software Orbit and their ÄKTA chromatography system. Methods have been developed for visualization of this data but there is currently no good way to have an overview of the data in their database. The aim of this master thesis was to developed a graphical user interface (GUI) in order to provide an overview of historical data generated in earlier projects as well as develop new methods for
visualization and analysis. The nal version of the GUI consists of four main parts: 1) A list widget with the possibility to sort and work with data, 2) A search bar for querying a particular set of data, 3) Tabs, nine in total, with windows for plotting, 4) Push buttons for plotting data and clearing the plot windows. A pop-up window with an overview of a run can be generated by double-clicking an item in the lefthand list of the GUI. A simpler design was also considered during this project but was discarded as it became more dicult to sort between runs. The nal version of the GUI is, in large part, ready to be used but further improvements in terms of general stability needs to be considered for optimal functionality. Three new plot methods for visualizing total pool area and volume as well as a method for cycle
analysis in periodic counter-current chromatography (PCC) were developed. The
cycle plots gave results of varying quality; some runs showed a regular cycle patterns whereas none could be found in others. In particular, the plots for total pool area and volume could give a misleading impression due to a few large jumps in volume or area between runs, making it looks like there is little or no variation between the lower values.

Popular Abstract

A New Way of Interacting with Chromatography Data

With no easy way of getting a bird's eye view of the experimental data generated in previous chromatography projects at the department of chemical engineering at Lund University. This master thesis ventured out to put together a tool to x this issue. A graphical user interface (GUI) was developed with the aim of compiling the earlier work done in the area of chromatography at the institution into a single tool. By extracting chromatography data from the MongoDB database the user is able to
look at historical data as well as data being uploaded in real-time (by updating the GUI). The nal product is able to manage sets of data, plotting the same data in a variety of ways, as well as searching the database. Additionally, three new methods for visualizing the experimental data was created in order to provide the user with more options of analysis. The idea behind developing this GUI was to make it easier and quicker to visualize and analyse large amounts of data in the form of plots, tables and gures. This GUI also tackles the problem of not knowing how to code yourself, i.e. using a GUI requires absolutely no prior knowledge of any programming language in order to use it. Previously, the only way only way to look at the plots available in the GUI was to either run a script of code or create the methods yourself. At the moment of writing, the ability to analyze and process data through the GUI is literally just a few keystrokes away. Furthermore, the relevance of creating a GUI is also evident when it comes to research. Now, researchers can focus on the task of analysing data instead of trying to invent ways to visualize it since the GUI already provides the user with this. It is quicker to work with large amounts of data using the GUI, freeing up time for other areas of focus. Hopefully, this will come in handy in that it frees up time for other areas of research. Visualizing and analyzing data is a very important research task and should not be regarded lightly, but any tools that can automate routine parts of this work are always a convenient addition. The GUI was developed using the framework PyQt5, the NoSQL database MongoDB as well as the research software Orbit which has been developed for controlling chromatography systems at the department of chemical engineering at Lund University.

• author: Hermansson, Agnes
• supervisor: Niklas Andersson
• organization: Chemical Engineering (M.Sc.Eng.)
• course: KETM05 20211
• year: 2021
• type: H2 - Master's Degree (Two Years)
• subject: Chemistry
• keywords: GUI, graphical user interface, PyQt5, Orbit, Chromatography, data visualization, chemical engineering
• language: English
• id: 9056417
• date added to LUP: 2021-07-06 10:14:05
• date last changed: 2021-07-06 10:14:05