Poster Presentations
Day 1, June 10（Wed.） Room P (5F 501+502)
- 1P-46
ARKey-Based Refinement of the Mass-Spectrometry-Oriented Chemical Space
(Resonac)
oYuki Arai, Kohsuke Iwamoto
When a compound set is constructed around a specific research interest for analytical purposes, several strategies can be employed to refine it. A standard workflow uses SMILES together with cheminformatics tools such as RDKit and Open Babel to calculate molecular weights and related descriptors; however, this approach becomes computationally intensive for large datasets and often results in long and cumbersome string representations. In contrast, ARKey (Analytical Reference Key for Chemical Identifier) is a compact 15-character notation that encodes molecular weight, elemental composition, and polarity. Its A-Style format enables rapid filtering and visualization through simple string operations. Here, we refine a compound set into a mass-spectrometry-oriented chemical space using ARKey and present examples of its visualization and downstream analytical applications.