Algorithms robust

GAMESS is designed to have robust algorithms and give the user a fairly detailed level of control over those routines. This makes it better than many other codes at modeling technically difficult systems, such as transition metals and electronic excited states. 

Popelier, P.L.A. (1994) A robust algorithm to locate automatically all types of critical points in the charge density and its Laplacian, Chem. Phys. Lett., 228, 160-164. 

Jaitly, N., Monroe, M.E., Petyuk, V.A., Clauss, T.R.W., Adkins, J.N., Smith, R.D. (2006). Robust algorithm for alignment of liquid chromatography-mass spectrometry analyses in an accurate mass and time tag data analysis pipeline. Anal. Chem. 78, 7397-7409. 

Elirman, L.M. and Lanterman, A.D. A robust algorithm for automatic target recognition using passive radar Proceedings of the Thirty-Sixth Southeastern Symposium on System Theory, 2004 pp 102-106, March 14-16, 2004. 

In order to assess the validity of the robustness criteria, which were derived in the previous section, an algorithm was developed for the validation of the criteria. This algorithm existed of two parts, the results of which were compared and consequently used to assess the robustness algorithm. 

The first part uses the robustness algorithm (i.e. the algorithm introduced and described in the preceding part of this paper) to calculate the variance of the partition coefficients P of two solutes i and j and the selectivities a j using two preselected models of InP and seven preselected extraction liquid compositions. 

REGRESSION MODELS OF LN P, AND LN Pj FOR TWO CASES USED IN THE VALIDATION OF THE ROBUSTNESS ALGORITHM FOR THE PARTITION COEFFICIENT AND THE SELECTIVITY... 

Figure 7.4 Extraction liquid compositions used for the validation of robustness algorithm (XI, X2 andX3 pure constituents of the extraction liquid DCM, Clf and tBME, respectively)...

RESULTS OF THE VALIDATION OF THE ROBUSTNESS ALGORITHMS FOR THE PARTITION COEFFICIENTS Pj AND Pj FOR A MIXTURE COMPOSITION COEFFICIENT OF VARIATION OF 1%... 

The author wishes to thank Professor Henk de Snoo, University of Groningen, Department of Mathematics and Professor Age K. Smilde, University of Amsterdam, Laboratory for Analytical Chemistry for the mathematical and statistical support during the development of the robustness algorithms. 

Nannya Y, Sanada M, Nakazaki K et al. A robust algorithm for copy number detection using high-density oligonucleotide single-nucleotide polymorphism genotyping arrays. Cancer Res 2005 65 6071-6079. 

Al-Kofahi, K.A., A. Can, S. Lasek, D.H. Szarowski, N. Dowell-Mesfin, W. Shain, J.T. Turner, and B. Roysam. 2003. Median-based robust algorithms for tracing neurons from noisy confocal microscope images. IEEE Trans. Info. Tech. Biomed. 7 302-317. 

Mylonas R, Mauron Y, Masselot A, Binz PA, Budin N, Fathi M et al (2009) X-Rank a robust algorithm for small molecule identification using tandem mass spectrometry. Anal Chem 81 7604-7610... 

Davison, E.J. and Wong, P., "A Robust Algorithm that Mini-... 

Fletcher, L. A., and R. Kasturi. 1988. A robust algorithm for text string separation from mixed text/graphics images. IEEE Trans. Pattern Anal. Mach. Intell. 10(6) 294—308. 

Before continuing we note that this procedure will not always converge and, if it does, it may not do so particularly efficiently. In Section 8.3.4 we discuss some of the computational subtleties of these equations and provide a more efficient and robust algorithm for computing the fluxes. 

Enright, A. J., and C. A. Ouzounis. 2000. GeneRAGE A robust algorithm for sequence clustering and domain detection. Bioinformatics 16 451-7. 

Polymath is unique in that the problems are entered just like their mathematical equations, and there is a minimal learning curve. Problem solutions are easily found with robust algorithms. This allows very convenient problem solving to be used in chemical reaction engineering and other areas of chemical engineering, leading to an enhanced educational experience for students. 

---