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We describe an integrated suite of algorithms and software for general accurate mass and time (AMT) tagging data analysis of mass spectrometry data. The AMT approach combines identifications from liquid chromatography (LC) tandem mass spectrometry (MS/MS) data with peptide accurate mass and retention time locations from high-resolution LC-MS data. Our workflow includes the traditional AMT approach, in which MS/MS identifications are located in external databases, as well as methods based on more recent hybrid instruments such as the LTQ-FT or Orbitrap, where MS/MS identifications are embedded with the MS data. We demonstrate our AMT workflow's utility for general data synthesis by combining data from two dissimilar biospecimens. Specifically, we demonstrate its use relevant to serum biomarker discovery by identifying which peptides sequenced by MS/MS analysis of tumor tissue may also be present in the plasma of tumor-bearing and control mice. The analysis workflow, referred to as msInspect/AMT, extends and combines existing open-source platforms for LC-MS/MS (CPAS) and LC-MS (msInspect) data analysis and is available in an unrestricted open-source distribution.

Recent improvements in mass spectrometry (MS) technology led to an explosive amount of MS data collected and shared. A typical liquid chromatography/mass spectrometry (LC/MS) "image" from the instrument used in this study consists of 4 GB of data. To reduce the bit rate required to code the MS data below that of the authors' previous (lossless) algorithm, we introduce a technique for near-lossless compression. It guarantees that each decompressed sample differs from its original value by no more than a user-specified quantity defined as the target maximum absolute distortion (MAD). We evaluate the proposed method by introducing feature-based metrics applied to the decompressed MS data and show that the MAD-based compression outperforms a traditional coding algorithm aimed at minimizing the mean squared error.