Data processing software implementation

Due to the unique properties of the optical setup and the resulting datasets generated in our laboratory, custom data processing software was developed. Common operations, such as fast Fourier transformation, absorbance calculation, and species quantification were implemented with efficient algorithms.40 The FFT of a single... 

Extensive technical measures have been implemented to allow the ISP to protect confidential, commercial, or sensible military information during on-site analysis. These measures include in particular the option of blinding the GC/MS operating software and security level filters of AMDIS (Automated Mass Spectral Deconvolution and Identification System), the GC/MS raw data processing software. These measures can be applied separately or combined, offering the ISP the choice of a gradual restriction of the information revealed to the IT (for details see Chapter 2). 

Laboratory systems such as Laboratory Information Management Systems (LIMS) have also come under increased regulatory scrutiny as the complexity of the software they deploy has become more advanced. Currently, there are often two LIMS tiers of control, data acquisition and data processing, often implemented by two coupled LIMS applications. The data acquisition LIMS is likely, however, to disappear in the longer term as analytical... 

Note As is often the case, the HPLC system will be under computer control, which is likely to be part of a data-handling system. Since the data generated from the OQ hardware tests typically require chromatographic data handling, the data-handling software should be validated beforehand. The data-handlingfLC control software installation and IQ/OQ implementation, which are not addressed in this chapter, may take a considerable amount of time. This is often the case since this process typically involves an initial client/server implementation. 

Especially in academic science, data analysis often starts as an exploratory creative process with evolving ideas of the data analysis flow and rapidly changing analysis parameters or conditions. Therefore, data analysis software has to be extremely flexible in order not to limit the exploration of data. Furthermore, it is important that the data analysis process is comprehensible and easily readable at all time points to ensure that scientists can share their approach with colleagues and to better prevent conceptual mistakes. A third requirement to data analysis software is the minimization of effort and time a scientist has to invest to implement various methods. 

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. 

Efficient implementation of the system is strongly dependent on the quality of applied supporting tools. The suitable tools for these purposes are generally designed CASE systems. There are not many suitable systems of this t5q)e suitable for the purpose because their significant proportion specializes in partial tasks, particularly in data processing and software engineering. 

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