Automation data processing

Multidimensional technology (comprising integrated, automated data processing)... 

Buchanan, N. S., Hamler, R. L., Leopold, P. E., Miller, F. R., Lubman, D. M. (2005). Mass mapping of cancer cell lysates using two-dimensional liquid separations, electrospray-time of flight-mass spectrometry, and automated data processing. Electrophoresis 26(1), 248-256. Buick, R. N., Pullano, R., Trent, J. M. (1985). Comparative properties of 5 human ovarian adenocarcinoma celllines. Cancer Res. 45(8), 3668-3676. 

Hence, for modern FRET and FLIM techniques in Molecular Biology and Biochemistry it is important to keep the enthusiasm for the in situ technique, yielding unprecedented rich information on molecular states in live cells, and to keep the advantages of easy labeling techniques, modern microscopes and automated data processing. However, we need to educate the new generations of FRET scientists in the theoretical background of the technique, how it should be done correctly, and what the sources of errors are. Only then it will be clear that FRET-(FLIM) is a very direct, robust, extremely sensitive, and reliable technique. 

Rourick, R. A., Jenkins, K. M., Walsh, J., Xu, R., Cai, Z. and Kassel, D. B., Integration of Custom LC/MS Automated Data Processing Strategies for the Rapid Assessment of Metabolic Stability and Metabolic Identification in Drug Discovery, American Society for Mass Spectrometry 2002 Conference Abstract, Orlando, FL, USA, 2002. 

When computers or automated data processing systems are used as part of production or the quality system, the manufacturer shall validate computer software for its intended use according to an established protocol. All software changes shall be validated before approval and issuance. These validation activities and results shall be documented. 

A serious disadvantage of automated data processing is the fact that the researcher is deprived of those hours of leisure, in which he or she plotts results in silence and seclusion on the double-log scale and this opportunity is used to think over whether or not the data evaluated in this way make sense or if they should rather be represented in another fashion. No graphical representation of test data is in the first instance more suitable than that on the double-log scale. This approach shows better and quicker whether it is suitable for the description, or if a simple-log scale would possibly fit better. Furthermore, curves on the double-log scale can easily be converted into straight lines (Y = aX b) or in simple analytical expressions of the form (Y = aX bX ). Of course, a statistical balancing of the coefficients and exponents can be left to the computer afterwards. 

Automated Data Processing Is Instrumental to Achieving High-Throughput ADME... 

Failure to validate computer software for its intended use according to an established protocol when computers or automated data processing systems are used as part of production or the quality system as required by 21 CFR 820.70(i). For example your hrm s XXXX is computer controlled. It uses software programs to record data from measurements of the radius of curvature and comeal refraction of the eye. However, your firm has not validated the software and computer system used to record this data for its intended uses. Your firm has no documentation to assure that they perform as intended. Also, there is no validation and documentation of subsequent changes to the software. 

The commercial softwares, initially developed by instrament manufacturers for open-access operation, were adapted to enable unattended data acquisition and automated data processing for large series of samples from an autosampler supporting the 96-well microtitre plate format, which is the sample format of choice in combinatorial synthesis. Initially, mainly Gilson 215 or 233 XL autosamplers were used, but other systems have become available from other instrument manufacturers. The complete system is under control of the MS data system. It consists of a 96-well-plate autosampler, an LC pumping system, eventually a UV-photodiode-array detector (DAD) in series and/or evaporative hght scattering (ELSD) detector in parallel, and the mass spectrometer eqnipped with ESI, APCI, and/or atmospheric-pressure photoionization (APPI). 

White et al. [53] reported open-access LC-MS cf. Ch. 9.2) for the rapid characterization of proteins. The system allows web-based sample submission and registration, automated data processing, interpretation, and report generation. The submitted amino-acid sequence is used to set parameters for the transformation of the mass spectmm into the protein molecular weight and to evaluate whether the submitted protein is actually detected. Data acquisition is performed on a TOF instrument in order to achieve sufficient mass accuracy. 

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. 

Automated data processing, data reduction, spectral interpretation, and reporting are also integral parts of open-access sample analysis. Mallis et al. [33] described the use of an open-access system with e-mail capabilities to distribute processed data reports to the chemist. Several methods have been developed, including structure elucidation with in-source collision-induced dissociation (CID). 

FIA is the simplest form of sample introduction into the mass spectrometer, and this injection format has been widely used in the analysis of combinatorial library samples. This technique offers the highest throughput combined with ease of use and facile automation. Richmond et al. [67-69] reported methods to minimize sample carryover for the FIA-MS analysis of combinatorial libraries. Samples were sorted before the analysis to maximize the molecular-weight difference between samples in the analysis queue and to minimize the conditions where consecutively measured wells contain samples similar to building blocks. Cycle times of less than a minute were reported with a carryover of 0.01%. A software appUcation was developed to automatically report the sample purity and calculate sample carryover by an automatic spectrum comparison method [70,71]. A quasi-molecular ion discovery feature was also implemented [72] in the automated data-processing program. Automated FIA-MS analysis and reporting were also used in the analysis of fractions from the purification of combinatorial libraries [73]. Whalen et al. developed software to allow automated FIA-MS analysis from 96-well plates [74]. The system optimizes the interface for mass spectrometry and MS/MS conditions, and reports the results in an unattended fashion. 

D) Visualisation of results Automated data processing and identification C)... 

Fig. 3 Flow-diagram summarizing the AutoSolve platform and its automated data processing, refinement and ligand placement procedures. All data handling is carried out within an Oracle database, and the process is driven from a series of web-based interfaces...

Contract labs must have efficient, cost-effective systems that allow the samples to be processed and the data reported in an efficient manner. While use of automated sample processing systems is commonplace, automated data processing and tabulation systems are only now becoming a reality. 

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