Henrique dos Santos Silva Dissertation for Master’s Degree in Biochemistry Specialization in Biochemistry, U Lisbon, Portugal AI/MLÂ Published: (Jun/2022) Abstract: FT-ICR-MS instruments have an ultra-high resolution and extreme mass accuracy, which allows for the unambiguous attribution of chemical formulas to metabolites. This work aimed to develop a tool for classifying FT-ICR-MS-based […]
InChI Tag: AI/ML
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A possible extension to the RInChI as a means of providing machine readable process data Philipp-Maximilian Jacob, Tian Lan, Jonathan M. Goodman & Alexei A. Lapkin Journal of Cheminformatics volume 9, Article number: 23 (2017) Abstract: The algorithmic, large-scale use and analysis of reaction databases such as Reaxys is currently […]