UV-Vis Analyzer

The UV-Vis Analyzer is a Python application designed to analyze UV-Vis spectroscopy data by comparing a sample file (in .abs, .csv, or .txt format) against a library of standard files. It identifies the best-matching standard based on peak matching, generates comparison and subtraction plots, and provides additional metrics such as cosine similarity and RMSE. The application features a graphical user interface (GUI) built with Tkinter, allowing users to select input files, view results, and save outputs.

Features

• File Support: Reads sample and standard files in .abs, .csv, or .txt formats (two columns: wavelength and absorbance, with an optional header row).
• Peak Matching: Identifies matching peaks between the sample and standards within a 1.0 nm tolerance.
• Metrics: Calculates cosine similarity, RMSE, and a custom score for each standard to quantify similarity.

Usage

1. Prepare Input Files:
   • Sample File: A single file (.abs, .csv, or .txt) with two columns (wavelength in nm, absorbance).

Example: Wavelength Absorbance 193.00 0.001 193.50 0.001

• Standard Files: Place standard files in a std_lib directory, named starting with "std" (e.g., std1.abs, std2.csv). Each file should have the same format as the sample file.
• Ensure files have a header row (skipped during processing) or adjust the parsing logic in analysis.py if needed.

Using the GUI:

• Select Sample File: Click "Browse" to choose a .abs, .csv, or .txt sample file.
• Select std_lib Directory: Choose the directory containing standard files.
• Select Output Directory: Choose where to save output files (CSV, plots, and results).
• Run Analysis: Click "Run Analysis" to process the data and display results.
• View Plots: Click "Show Comparison Plot" or "Show Subtraction Plots" to view visualizations.
• Save Outputs: Click "Save All Plots" or "Save Results to File" to save outputs with sample-specific names.
• Close: Click "Close" to exit the application.

Output Files:

• analysis_results_{sample_name}.txt: Text file with results of analysys for sample with a list of main peaks.
• max_values_{sample_name}.csv: Sample peak wavelengths and absorbances.
• comparison_plot_{sample_name}.png: Plot of sample vs. best-matching standard.
• subtraction_{sample_name}_{std_file}.png: Subtraction plots for each standard.