Algorithmic systematic generation approaches

Most of the applications discussed here were based on algorithmic systematic generation approaches to process synthesis. There also exist a number of heuristic rule-based or expert-systems-based approaches including PIP for total flowsheet synthesis, SPLIT for separation schemes (Wahnschafft et ai, 1991),... 

The B score (Brideau et al., 2003) is a robust analog of the Z score after median polish it is more resistant to outliers and also more robust to row- and column-position related systematic errors (Table 14.1). The iterative median polish procedure followed by a smoothing algorithm over nearby plates is used to compute estimates for row and column (in addition to plate) effects that are subtracted from the measured value and then divided by the median absolute deviation (MAD) of the corrected measures to robustly standardize for the plate-to-plate variability of random noise. A similar approach uses a robust linear model to obtain robust estimates of row and column effects. After adjustment, the corrected measures are standardized by the scale estimate of the robust linear model fit to generate a Z statistic referred to as the R score (Wu, Liu, and Sui, 2008). In a related approach to detect and eliminate systematic position-dependent errors, the distribution of Z score-normalized data for each well position over a screening run or subset is fitted to a statistical model as a function of the plate the resulting trend is used to correct the data (Makarenkov et al., 2007). 

Our intention in this chapter is to examine the challenges of extracting identihers from chemistry-related documents and the conversion of those identihers into chemical structures. The authors of this work each have well over a decade of experience in chemical structure representation and systematic nomenclature. We have been deeply involved in the development of software algorithms and software for the generation of systematic names and the conversion of chemical identihers into chemical structures.9 Although we have our own biases concerning approaches to the problem of N2S conversion, we have done our utmost to be objective in our review of the subject and comparison of approaches and performance. 

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