Data-dependent algorithms

The selection of an optimal spectral data evaluation algorithm is essential for satisfactory system performance, but is usually not easily predictable. Apart from the chemometrical performance, the execution time of the algorithm is crucial for realtime systems. As the execution time depends mainly on the number of mathematical operations of the algorithm, expressed by the run-time complexity, a mathematically simpler method involving fewer operations is often preferable to a (potentially) more powerful method that takes longer to calculate. 

Numerical algorithms, data structures and spatial data dependencies are thus important issues when parallelizing a code. It follows from the single- and... 

Data dependent scanning is a MS technique that utilizes algorithms to automatically make real-time decisions to control the acquisition mode of the mass spectrometer. The data system executes the next scan type based on previously collected data. -Eor example, an ESI mass spectrometer can be programmed to implement the following experiment. 

To improve classification ability, the effect of environmental parameters in different data preprocessing algorithms was evaluated. The algorithm that allowed the least humidity, temperature, and day correlation was selected. PCA was used to determine discriminating ability. The results indicate that MOS sensors were much better at discriminating the different odors when compared with the conducting polymer sensors. It was also shown that the location of samples for MOS sensors depended on the quality of water. 

The controlflow/dataflow graphs are rearranged and optimized. Using a percolation algorithm, the vertices are scheduled into specific states, subject to data dependencies, resource limits, and other constraints. 

Song, H., Hsu, P.P., Ladenson, J. and Turk, J. (2007) Algorithm for processing raw mass spectrometric data to identify and quantitate complex lipid molecular species in mixtures by data-dependent scanning and fragment ion database searching. J. Am. Soc. Mass Spectrom. 18, 1848-1858. 

---