pycalib-rt 0.1.1

Calib-RT is designed for RT (retention time) calibration.

Calib-RT

Overview

Calib-RT is an open-source Python software package designed for RT (retention time) calibration. This package provides a flexible and robust solution for achieving accurate RT calibration across various data scales while handling a certain level of noise interference.

The workflow diagram is below, providing an overview of the process. For a comprehensive and in-depth explanation, please refer to the associated paper for detailed insights and analysis.

Installation

To use calib_rt, make sure you have the following dependencies installed:

• Python (>= 3.10)
• numpy (>= 1.26.0)
• pandas (>= 2.1.1)
• networkx (>= 3.1)
• statsmodels (>= 0.14.0)
• scipy (>= 1.11.3)

You can install the calib_rt package using pip:

pip install pycalib_rt 

Usage

Here is an example of how to use calib_rt for RT calibration:

import calib_rt

# basic information of all built-in datasets 
calib_rt.RTdatasets.get_datasets_list()  
         sample_type  datasets_num
   0   distort_left             2
   1  distort_right             2
   2            exp             2
   3         linear             2
   4              S             2

# use first of "S" type datasets
datasets = calib_rt.RTdatasets.get_pandas(sample_type="S",index_in_group=1)
x = datasets["Spectral library RT"]
y = datasets["Measured RT"]

# fit and predict
model = calib_rt.Calib_RT() 
model.fit(x,y)
y_pred = model.predict(x)         

Performance test

Code for performance test is available in the analysis. For a detailed analysis of the test conclusion, please refer to our paper.

References

link of paper

License

This project is licensed under the MIT License. See the LICENSE file for details.