bluejee/openlibs

OpenLIBS is a package that helps to computationally perform the Analysis for on a LIBS Spectra .

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openlibs's Issues

Add The Files for the Element Database

The CSV Files containing the data created using the NIST Database is to be added.

Refine Detection

Please view the Contributing Guidelines for information on Contributing.

Is your feature request related to a problem? Please describe.
The current comparison algorithm is kind of a database search algorithm that looks through the database and selects all the lines which lie in the error region. It does not take into account the shift in the spectrum which might cause a lot of false positive peaks.
This also causes lots of detected peaks to match with multiple elements. Obviously the current search is important as it gives us lots of good results, but we need a way to refine the results.

Describe the solution you'd like

• Add a function which takes in the dictionary output of the element_list_comparison() function and refines the results and removes false positives. This can be done either using a statistical analysis of the result or it can be done using a standard reference of trusted peaks or combination of peaks.

Describe alternatives you've considered
A clear and concise description of any alternative solutions or features you've considered.

Additional context
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Add standard database retrieval

Please view the Contributing Guidelines for information on Contributing.

Is your feature request related to a problem? Please describe.
The Package currently does not give access to the standard database.

Describe the solution you'd like

• Add a function which can provide the data to the user when called. This should fetch the standard data for an element and then give it as a table or a csv file.

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Additional context
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Add Result Format conversion

Please view the Contributing Guidelines for information on Contributing.

Is your feature request related to a problem? Please describe.
The current multi element detection function returns a dictionary which contains the information on the identified elements as well as the matched peaks and their standard values.

Describe the solution you'd like
Create a function which takes in the result dictionary as input and returns a formatted version of the result(Maybe as a numpy array or pandas dataframe) as the output. maybe it can even create and save a file as csv to a path.

Describe alternatives you've considered
A clear and concise description of any alternative solutions or features you've considered.

Additional context
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Information on Installation of the package

Please view the Contributing Guidelines for information on Contributing.

Type of Issue

The Readme file currently does not contain information on how to install the package, where to find the binaries or how to build the distribution from source.

What are your expectations.

Add the following to the Readme file.

• How to install the package using pip and the corresponding PyPi repository.
• How to build the the package using the setup file. also suggest that it is not required for testing purposes.

Add Information about LIBS

Please view the Contributing Guidelines for information on Contributing.

Type of Issue

Non Existent documentation.

What are your expectations.

We have to add more information about LIBS and why it is helpful.
Include why a package is necessary and how the package improves the user experience.
Also, link to the website which is being built, its repo and the web page so that people can use it if need be.

Add Continuum removal of the spectra

Please view the Contributing Guidelines for information on Contributing.

Is your feature request related to a problem? Please describe.
The spectra's of LIBS data that are available are not always ideal, the spectra might be having an underlaying continuum which causes the intensities of the peaks to shift upward. Although the qualitative aspects of the continuum wont be affected as much, removal of continuum will help in better assessment and quantitative analysis of the spectra.

Describe the solution you'd like
Add a function that can take in a spectra and return the continuum removed form for the spectra.