Automated structure elucidation via MS

Finally we combine these single steps to demonstrate automated structure elucidation via MS for two examples (Section 8.6). Given the known misclassification rates of MS classihers, the large size of structure spaces, and the deficiencies of candidate selection, an expert system based exclusively on low resolution EI-MS cannot, at present, work sufficiently reliably for practical use in an automatic mode. The incorporation of additional information into this automated workflow increases the success rate of automated CASE via MS and this is discussed in greater detail in Chapter 9. 

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