Bioinformatics. 2022 Feb 16:btac098. doi: 10.1093/bioinformatics/btac098. Online ahead of print.
ABSTRACT
MOTIVATION: Drawing peaks in a data window of an MS data set happens at all time in MS data visualization applications. This asks to retrieve from an MS data set some selected peaks in a data window whose image in a display window reflects the visual feature of all peaks in the data window. If an algorithm for this purpose is asked to output high quality solutions in real time, then the most fundamental dependence of it is on the storage format of the MS data set.
RESULTS: We present mzMD, a new storage format of MS data sets and an algorithm to query this format of a storage system for a summary (a set of selected representative peaks) of a given data window. We propose a criterion Q-score to examine the quality of data window summaries. Experimental statistics on real MS data sets verified the high speed of mzMD in retrieving high-quality data window summaries. mzMD reported summaries of data windows whose Q-score outperforms those mzTree reported. The query speed of mzMD is the same as that of mzTree whereas its query speed stability is better than that of mzTree.
AVAILABILITY: The source code is freely available at https://github.com/yrm9837/mzMD-java.
SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.
PMID:35171986 | DOI:10.1093/bioinformatics/btac098
