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ESI-MLP was further fine-tuned into Dns-MS, where a training set containing 507 experimentally obtained spectra of dansylated molecules synthesized by labeling chemicals with amine, hydroxyl, and carboxyl groups using dansyl chloride (DnsCl) and/or dansyl hydrazine (DnsHz) (Fig

DOI: 10.1016/0928-4257(93)90038-U Hsieh MJ, Liu HT, Wang CN, et al

The first was to identify a set of rules or chemical space/pKa ranges where these two tools were most concordant with DataWarrior pKa values