Tool Benchmarking

Other tools Benchmarking is a type of survey. All of the other methods and tools can be used to organize and analyze data from benchmarking studies. 

GL 1] [R 1] [R 3] [P le] The performance of a typical laboratory bubble column was tested and benchmarked against the micro reactors (Figure 5.17). Using acetonitrile as solvent, the conversion of the laboratory bubble column ranged from 6 to 34% at selectivities of 17-50% [3, 38]. This corresponds to yields of 2-8%. Hence the yields of the laboratory tool are lower than those of the micro reactors, mainly as a consequence of lower selectivities. 

In this chapter, we focus on strategies, tools and metrics that help chemical choosers to green their chemical product inventories and to benchmark progress. The term chemical chooser applies to those who purchase chemicals for use in the development of formulated products or those who purchase formulated chemical products for use in their use in activities such as maintenance, repair and operations. Most product manufacturers are chemical and material choosers in contrast to chemical or raw material manufacturers who process, synthesize and supply chemicals as raw materials. 

Liroff offers a benchmarking tool to assess progress in corporate management of product detoxification. The tool can be used internally by senior corporate management teams or externally by investors and investment analysts to screen investments, assess best in class ... 

Liroff R. (2005). Benchmarking Corporate Management of Safer Chemicals in Consumer Products - A Tool for Investors and Senior Executives. Corporate Environmental Strategy International Journal for Sustainable Business. [Online - accessed 24 April 2007] Available from URL http //www.iehn.org/files/CES%20Benchmarking%20artide.pdf. 

Infrared, Raman, microwave, and double resonance techniques turn out to offer nicely complementary tools, which usually can and have to be complemented by quantum chemical calculations. In both experiment and theory, progress over the last 10 years has been enormous. The relationship between theory and experiment is symbiotic, as the elementary systems represent benchmarks for rigorous quantum treatments of clear-cut observables. Even the simplest cases such as methanol dimer still present challenges, which can only be met by high-level electron correlation and nuclear motion approaches in many dimensions. On the experimental side, infrared spectroscopy is most powerful for the O—H stretching dynamics, whereas double resonance techniques offer selectivity and Raman scattering profits from other selection rules. A few challenges for accurate theoretical treatments in this field are listed in Table I. 

For proton affinities, W1 theory can basically be considered converged [26]. The W2 computed values are barely different from their W1 counterparts, and the latter s MAD of 0.43 kcal/mol is well below the about 1 kcal/mol uncertainty in the experimental values. W1 theory would appear to be the tool of choice for the generation of benchmark proton affinity data for calibration of more approximate approaches. 

The recent versions of the slow motion approach were applied to direct fitting of experimental data for a series of Ni(II) complexes of varying symmetry (97). An example of an experimental data set and a fitted curve is shown in Fig. 9. Another application of the slow-motion approach is to provide benchmark calculations against which more approximate theoretical tools can be tested. As an example of work of this kind, we wish to mention the paper by Kowalewski et al. (98), studying the electron spin relaxation effects in the vicinity and beyond the Redfield limit. 

Barlow, S. 2005. Threshold of Toxicological Concern (TTC). A tool for assessing substances of unknown toxicity present at low levels in the diet. ILSI Europe Concise Monograph Series. Europe, Bmssels, Belgium ILSI. http //europe.ilsi.org/publications/Monographs/ThreshoIdToxicoIogicaIConcem.htm Barnes, D., G. Daston, J. Evans, et al. 1995. Benchmark dose workshop Criteria for use of a benchmark dose to estimate a reference dose. Regul. Toxicol. Pharmacol. 21 296-306. 

BMDExpress a software tool for the benchmark dose analyses of genomic data. BMC Genomics 8 387. doi 1471-2164-8-387... 

The tools have recently been compared and evaluated in the context of molecule mining.1111 Worlein el al. reimplemented all four methods (same code base, programming expertise and optimization effort). Benchmarks were carried out on a comprehensive set of graph databases, including molecular databases. The molecular databases used were the IC93 (1283 compounds),1121 the HIV assays 1999 (42 689 compounds)1131 and the NCI (237 771 compounds).1141... 

In addition to the need for scientific improvements to allow probabilistic risk assessments to be properly performed and interpreted, there also exists a need to educate stakeholders about what the US system for tolerance establishment and monitoring does and does not do. In simplest terms, the US system can be described as a food quality system but not necessarily a food safety system. This results from the fact that the pesticide tolerances are not safety standards but rather exist as enforcement tools that allow an assessment of how well pesticide application regulations are adhered to. Violative residues demonstrate the likelihood of pesticide misuse but should not be considered, in the vast majority of cases, to represent unsafe residues. Safety considerations govern whether or not the use of pesticides on specified commodities will be permitted tolerances, when granted, serve as indicators of good agricultural practices rather than as toxicological benchmarks. 

---