Programs for automation

Fung, E. N., Chu, I., and Nomeir, A. A. (2004). A computer program for automated data evaluation to support in vitro higher-throughput screening for drug metabolism and pharmacokinetics attributes. Rapid Commun. Mass Spectrom. 18 2046-2052. 

Hakala, K. S., Kostiainen, R., and Ketola, R. A. (2006). Feasibility of different mass spectro-metric techniques and programs for automated metabolite profiling of tramadol in human urine. Rapid Commun. Mass Spectrom. 20 2081-2090. 

Kroemer, M., Dreyer, M. K., Wendt, K. U. APRV - a program for automated data processing, refinement and visualization. Acta Cryst. D 2004,60,1679-1682. 

E. Becerra, A. Cladera, V. Cerda, Design of a very versatile software program for automating analytical methods. Lab. Rob. Autom. 58 (1999) 131—140. 

Like STR3, Spektren was another early program for automated structure elucidation, though its output appears to be character-based. The SDG algorithm was not revealed, and the promised follow-up paper was never published but the examples given reveal simple ring-drawing ability. 

G. Vanderplaats (1987) ADS- A Fortran Program for Automated Design Synthesis, Version 2.01, Eng. Design Optimization Inc., Ca, USA. 

Woodruff and co-workers introduced the expert system PAIRS [67], a program that is able to analyze IR spectra in the same manner as a spectroscopist would. Chalmers and co-workers [68] used an approach for automated interpretation of Fourier Transform Raman spectra of complex polymers. Andreev and Argirov developed the expert system EXPIRS [69] for the interpretation of IR spectra. EXPIRS provides a hierarchical organization of the characteristic groups that are recognized by peak detection in discrete ames. Penchev et al. [70] recently introduced a computer system that performs searches in spectral libraries and systematic analysis of mixture spectra. It is able to classify IR spectra with the aid of linear discriminant analysis, artificial neural networks, and the method of fe-nearest neighbors. 

CHEOPS (we tested Version 3.0.1) is a program for predicting polymer properties. It consists of two programs The analysis program allows the user to draw the repeat unit structure and will then compute a whole list of properties the synthesis program allows the user to specify a class of polymers and desired properties and will then try the various permutations of the functional groups to find ones that fit the requirements. On a Pentium Pro 200 system, the analysis computations were essentially instantaneous and the synthesis computations could take up to a few minutes. There was no automated way to transfer information between the two programs. 

Popelier, P.L.A. (1996) MORPHY, a program for an automated Atoms in Molecules Analysis, Comput. Phys. Comm., 93,212. 

A dedicated automation specialist or group with necessary skill sets (analytical chemistry, computer literacy, and instrumentation) able to devote sufficient time to automation implementation is critical to take a project to fruition. The success of a robotics program can be enhanced greatly by making it accessible to a large population. Thus, it is essential for automation specialists to work closely with every analytical area to develop and validate automated methods for developmental products. After the technology is well established, the specialists can return to their operating areas. 

A Waters Model 150C ALC/GPC was interfaced to a minicomputer system by means of a microcomputer for automated data collection and analysis. Programs were developed for conventional molecular weight distribution analysis of the data and for liquid chromatographic quantitative composition analysis of oligomeric materials. Capability has been provided to utilize non-standard detectors such as a continuous viscometer detector and spectroscopic detectors for compositional analysis. The automation of the instrument has resulted in greater manpower efficiency and improved record keeping. 

The Strategy conveyed in this paper permits coherent results from an automated CA while using flexible residues. By testing all the starting models over the entire range of < ) and P, parallel sets of data were obtained that were submitted to a simple program for final analysis. This minimizes the personal time required to produce a... 

Vagin, A. and Teplyakov, A. (1997) MOLREP an automated program for molecular replacement.. Appl. Crystallogr. 30,1022-1025. 

Since our laboratory frequently uses HPLC for the final determination step, those assays were first chosen for automation. Each procedure was subdivided into discrete laboratory unit operations for final inclusion into the Zymate program. Each of these operations was also assigned to a module such as hand, master lab station, or blender. The sequence of operations and modules was then merged to arrive at a final procedure. This final procedure was then "taught" to the robot using a series of user-defined terms which could then be coupled into a program for that sample preparation. Since many of the laboratory operations are the same for many assays, an analyst needs to define only a limited number of terms to be intermixed into a variety of programs. 

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