ICP-MS Custom Interpolation

Add custom interpolation for Agilent 8800 Triple Quadrupole ICP-MS

Getting Started

This script runs only on Python3 and processes data from Excel files (*.xlsx) with a specific format from Agilent 8800-QQQ ICP-MS. Plotting a comparison graph between the instrument linear fitting and custom 1-degree interpolated spline requires Numpy and Matplotlib. However, these two packages are completely optional.

Prerequisites

The following Python3 packages are required:

Openpyxl
Numpy
Scipy
Matplotlib

These packages can be installed manually using

pip3 install ...

or please follow the full instruction below to install all the dependencies.

Installing

Clone the repository

$ git clone https://github.com/pbuabthong/icpms_process.git
$ cd icpms_process/

Install dependencies

$ pip3 install -r requirements.txt

Usage

python3 interp_icpms.py [-v] [-p] [-k K] [-h] element std_filename raw_filename analyzed_filename

element: the abbreviation of the chemical element to be modified. eg. Te, P, Cd std_filename: Excel filename containing the calibration concentration (normally 10 concentrations of 50% dilution each) raw_filename: Excel filename with ICP-MS raw readout in CPS analyzed_filename: Excel filename for the processed data from ICP-MS, but with linear interpolation

-v: increase the level of verbosity -p: plot the fitting comparison at the end of the script -k K: specify the degree of smoothing spline in the fitting (default K = 1)

For help, use -h or --help

python3 interp_icpms.py -h

Examples

Modify ICP-MS result for tellurium (Te) concentration using 1D smoothing spline

python3 interp_icpms.py Te Examples/std.xlsx Examples/raw.xlsx Examples/alz.xlsx

The terminal would display

Loading standard file: Examples/std.xlsx
Loading raw file: Examples/std.xlsx
Loading analyzed file: Examples/std.xlsx
Converting...
Converted successfully. Saved as Examples/alz_mod.xlsx

The result is now saved as the same filename as the analyzed data with "_mod" at the end.

Additionally, an option -p can be added to display the comparison graph

python3 interp_icpms.py -p Te Examples/std.xlsx Examples/raw.xlsx Examples/alz.xlsx

Authors

• Pai Pakpoom Buabthong - Initial work - pbuabthong

License

This project is licensed under the MIT License - see the LICENSE.md file for details