Team members (alphabetical by first name): Brandon Kern, Elizabeth Rasmussen, Jon Onorato, Parker Steichen
This project identifies components in a Raman spectra. Advantages to using this method are:
- FULLY Open source, no part of the project is dependent on a paid service
- AUTOMATED process, analysis is automated leading to fast results
- VERIFIABLE, user is made aware of how confident they can be in the results via a statistical software stack
- More detailed background and motivation for the project can be found in the Project Background and Motivation Wiki Page
- Storing data library that is beyond the decomposition products of formic acid (hydrogen, water, carbon dioxide, carbon monoxide) are not included as other components are beyond the scope of the project at this time.
- Assumed that the user is trying to analyze the decomposition products of formic acid, or a mixture that consists only of: Formic Acid, Hydrogen, Water, Carbon dioxide, Carbon monoxide.
- This project will not be predictive - that is, it will require the user to specifically input what potential compounds will be present in the spectra to be analyzed. This list does not have to be exhaustive; however, the more inclusive the list, the better the fitting and predicting results will be.
The project can be thought of as broken down into 3 steps:
- Data Wrangling
- Peak fitting and identification
- Statistical analysis for peak fits
These sections have their own wiki documents and filled juypter notebooks with more detail included throught, see those for more detail on the individual steps.
A user will be able to follow the steps to apply Raman-Noodles to YOUR Formic Acid data set. An example of using the software can be seen in the Example Use Case Wiki Page
In order to have manageable code we are using Travis' Open Source continuious itegration testing. One thing to note is that on March 1, 2018 Travis-CI switched their model for open source software, the press release about this can be read here
So we do have our team repo viewable on travis-ci.com BUT it will ultimately re-direct you to the old platform for open source software on travis-ci.org.
There is a way to merge the travis-ci.org (open source repos only) to travis-ci.com (now private repos and (closed beta) open source repos) as can be seen by following this link but at this time our team has decided to not join the closed beta as the current (old) method of the dashboard being located on travis-ci.org works just fine.
The team will continue working on this project in Spring of 2019 as apart of DIRECT program. Future tasks include:
- Increasing fuctionality of code for different substances beyond Formic Acid.
- Increasing the size of the library of component Raman Spectra
- Creating and using an open internal database stored and accessable via a Google Drive Team folder.
- Applying kinetic analysis to data sets to view the change in decomposition and formation of species given different boundary conditions (temperature, resonance time, and strech goal of pressure)
In conclusion, our team successfully created a fast functioning open source code base that saves hours of research time in data cleaning and analysis of Raman Spectra. We have also set a strong base for the next step of our focus which is on calculating decomposition of substances using Lorentzian peak information that will be applied to machine learning optimum temperatures and pressures in a gasification reactor system.
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This software has passed tests to sucessfully identify and analyze the identification of components in mixture Raman data.
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This work sets up a free and user friendly platform for researchers to be able to analyze their own Raman Spectra.
- Dave Beck, Chad Curtis, and Kelly Thornton
- Data sets were taken from publicly available from the NIST WebBook Database and Mendeley Data, “Raman Spectra of Formic Acid Gasification Products in Subcritical and Supercritical Water”
- Only open source packages were used in this work