1. Mass spectrometry is a widely used technique for the identification of compounds in biological systems.
2. Matching a spectrum with database spectra has been the routine method, but it suffers from a coverage problem.
3. DeepEI is proposed to retrieve the structure of an unknown compound from its EI-MS spectrum and the molecular structure database directly.
The article provides an overview of different methods used for predicting molecular fingerprints from electron ionization mass spectra (EI-MS). It discusses rule-based methods, quantum chemical calculation, machine learning, and deep neural networks as strategies to calculate theoretical spectra. The article also introduces DeepEI, a deep learning-based approach that can be used to retrieve the structure of an unknown compound from its EI-MS spectrum and the molecular structure database directly.
The article is generally reliable and trustworthy in terms of its content and sources. It cites relevant research papers to support its claims and provides detailed explanations of each method discussed. The authors also provide a link to their source code and results on GitHub, which adds credibility to their work.
However, there are some points that could be improved upon in terms of trustworthiness and reliability. For example, while the article does discuss various methods for predicting molecular fingerprints from EI-MS spectra, it does not explore any potential risks associated with these methods or discuss any counterarguments that may exist against them. Additionally, while the authors do provide a link to their source code and results on GitHub, they do not provide any evidence or data to back up their claims about DeepEI's performance or accuracy compared to other methods discussed in the article. This lack of evidence makes it difficult to assess whether DeepEI is indeed more accurate than other methods discussed in the article or if it is simply being promoted by the authors without sufficient evidence for its effectiveness.