msbuddy

msbuddy is developed for molecular formula annotation in mass spectrometry-based small molecule analysis.

msbuddy is able to provide formula annotations for:

• queries with or without MS1 isotopic pattern

• queries with or without MS/MS spectra

• both positive and negative ionization modes

The minimum requirement for a msbuddy query is a single m/z value and its ionization polarity.

msbuddy enables candidate space shrinkage via bottom-up MS/MS interrogation, accurate formula annotation via machine learning and false discovery rate estimation. Please refer to our paper for more details.

Source codes are available at GitHub.

Contents

• Installation
• Quick Start
• Configuration
• Data Import
• Result Export
• Python API
• Command-line API
• Contact

Citation

When using msbuddy, please cite:

• Xing, S., Shen, S., Xu, B. et al. BUDDY: molecular formula discovery via bottom-up MS/MS interrogation. Nature Methods 20, 881–890 (2023).

Contact

Shipei Xing: s1xing@health.ucsd.edu / philipxsp@hotmail.com

License

msbuddy is licensed under the terms of the Apache License 2.0.