PyHRMS: Tools For working with High Resolution Mass Spectrometry (HRMS) data in Environmental Science
PyHRMS is a python package for processing high resolution Mass Spectrometry data coupled with gas chromatogram (GC) or liquid chromatogram (LC).
It aims to provide user friendly tool to read, process and visualize LC/GC-HRMS data for scientist.
Contributers: Rui Wang
Release date: Nov.15.2021
Update
Dec.28.2021: pyhrms 0.2.6 new features:
optimized identify_isotopes() function, add Na+, NH4+ adducts and 13C and Cl isotopes
debug some small issues
Installation & major dependencies pyhrms can be installed and import as following:
` pip install pyhrms `
If you just want to update a new version, please update as following:
` pip install pyhrms -U `
pyhrms requires major dependencies:
numpy>=1.19.2
pandas>1.3.3
matplotlib>=3.3.2
pymzml>=2.4.7
scipy>=1.6.2
numba>=0.53.1
molmass>=2021.6.18
tqdm >= 4.62.3
Features
PyHRMS provides following functions:
Read raw LC/GC-HRMS data in mzML format;
Powerful and accurate peak picking function for LC/GC HRMS;
retention time (rt) and mass over Z stands for charge number of ions (m/z) will be aligned based on user defined error range.
Accurate function for comparing response between/among two or more samples;
Covert profile data to centroid
Parallel computing to improve efficiency;
Interactive visualizations of raw mzML data;
Supporting searching for Local database and massbank;
MS quality evaluation for ms data in profile.
Licensing
The package is open source and can be utilized under MIT license. Please find the detail in licence file.
1 maintainer
Metadata
1 maintainer
Release files for pyhrms 0.2.6
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| pyhrms-0.2.6.zip | 19.0 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| pyhrms-0.2.6-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 34.4 kB
Release files / pyhrms-0.2.6.zip
| Download URL | pyhrms-0.2.6.zip |
|---|---|
| Size | 19.0 kB |
| Tags | Source |
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Release files / pyhrms-0.2.6-py3-none-any.whl
| Download URL | pyhrms-0.2.6-py3-none-any.whl |
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| Size | 15.4 kB |
| Tags | Python 3 |
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