What is it about?
We do not aim to outperform either of the existing methods; instead, we focus on simplicity of usage and availability to a wide audience. Therefore, this work provides both a new spectral analysis tool and a benchmarked theory-augmented approach to extending the mass-spectral database.
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Why is it important?
New soft makes analysis process more accessible, making the job easier for unofficial investigator
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This page is a summary of: Simplistic Software for Analyzing Mass Spectra and a Mixed Experimental‐Theoretical Database for Identifying Poisonous and Explosive Substances, Journal of Computational Chemistry, June 2025, Wiley,
DOI: 10.1002/jcc.70148.
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