Split mixed ion mass spec spectral Library in either .msp or .mgf format into Positive and Negative subsets like ALL_GNPS.
Locally searching Metabolomics data in MSDIAL or Mzmine using the ALL_GNPS comprehensive library may give false hits due to the wrong ion mode. SpecLib-Split can split the .msp library with compounds from mixed ion mode into POS and NEG subsets.
Just load the Python script and change the directory of the input files as needed.
- Python 3.x
- pandas
Install the required Python packages:
pip install pandas
###CMD running
python split_spec_lib_MSP.py #For .msp lib
python split_spec_lib_MGF.py #For .mgf lib