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concentration-calculations

This project was done as a part of Master thesis. This soft calculates chemical reaction constants for a given chemical reactions, initial components concentrations, experimental data (concentration vs time for each component), time period. Under the hood a machine learning concept is used. NodeJS is used as a "api-gateway" and UI is implemented using Angular 8.

installation

  1. Download docker from official resource
  2. Open command line in the root of the project and run docker compose build. This will build the images for a software components. Do it this action only once.
  3. Run docker compose up from command line from the root folder.
  4. Go to http://localhost:3050 and app should work now.

run samples

  1. Go to server\machineLearningModule\samples
  2. This folder contains 3 sets of data. Each with a different purpose.From UI set configuration and experimantal values from description.md and input.json respectively.
  3. Press "Calculate constants", after approximately 20 seconds app will return results to UI.
  4. Compare results from the previous list item to the respective results in description.md under the "Example output" section. They should be almost the same. If that is true, the app works correctly.

For details refer to Master thesis or contact me ([email protected]).