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Mass spectrometry-based proteomics has become the tool of choice for identifying and quantifying the proteome of an organism. Though recent years have seen a tremendous improvement in instrument performance and the computational tools used,…

Mass spectrometry-based metabolomic analysis depends upon the identification of spectral peaks by their mass and retention time. Statistical analysis that follows the identification currently relies on one main peak of each compound.…

Quantitative Methods · Quantitative Biology 2014-03-20 Tommi Suvitaival , Simon Rogers , Samuel Kaski

Multiple technologies that measure expression levels of protein mixtures in the human body offer a potential for detection and understanding the disease. The recent increase of these technologies prompts researchers to evaluate the…

Machine Learning · Computer Science 2026-05-12 Michal Valko , Richard Pelikan , Miloš Hauskrecht

Mammalian cells have about 30,000-fold more protein molecules than mRNA molecules. This larger number of molecules and the associated larger dynamic range have major implications in the development of proteomics technologies. We examine…

Quantitative Methods · Quantitative Biology 2023-03-14 Michael J. MacCoss , Javier Alfaro , Meni Wanunu , Danielle A. Faivre , Nikolai Slavov

Imaging mass spectrometry (IMS) has transformed proteomics by providing an avenue for collecting spatially distributed molecular data. Mass spectrometry data acquired with matrix assisted laser desorption ionization (MALDI) IMS consist of…

Applications · Statistics 2016-02-05 Lyron J. Winderbaum , Inge Koch , Ove J. R. Gustafsson , Stephan Meding , Peter Hoffmann

The ultimate target of proteomics identification is to identify and quantify the protein in the organism. Mass spectrometry (MS) based on label-free protein quantitation has mainly focused on analysis of peptide spectral counts and ion peak…

Quantitative Methods · Quantitative Biology 2013-12-05 Biao He , Baochang Zhang , Yan Fu

Liquid Chromatography coupled to Mass Spectrometry (LC-MS) based methods are commonly used for high-throughput, quantitative measurements of the proteome (i.e. the set of all proteins in a sample at a given time). Targeted LC-MS produces…

Computer Vision and Pattern Recognition · Computer Science 2020-10-28 Leon L. Xu , Hannes L. Röst

In this paper we develop a Bayesian statistical inference approach to the unified analysis of isobaric labelled MS/MS proteomic data across multiple experiments. An explicit probabilistic model of the log-intensity of the isobaric labels'…

Applications · Statistics 2014-07-25 Howsun Jow , Richard J. Boys , Darren J. Wilkinson

Despite the recent advances in mass spectrometry (MS), summarizing and analyzing high-throughput mass-spectrometry data remains a challenging task. This is, on the one hand, due to the complexity of the spectral signal which is measured,…

Methodology · Statistics 2016-06-30 Alexia Kakourou , Werner Vach , Bart Mertens

Motivation: Assigning statistical significance accurately has become increasingly important as meta data of many types, often assembled in hierarchies, are constructed and combined for further biological analyses. Statistical inaccuracy of…

Quantitative Methods · Quantitative Biology 2014-07-25 Gelio Alves , Yi-Kuo Yu

Liquid chromatography mass spectrometry (LC-MS)-based metabolomics and exposomics aim to measure detectable small molecules in biological samples. The results facilitate hypothesis-generating discovery of metabolic changes and disease…

Quantitative Methods · Quantitative Biology 2026-01-06 Xujun Che , Xiuxia Du , Depeng Xu

Motivation: Mass spectrometry-based proteomics is among the most commonly used methods for scrutinizing proteomic profiles in different organs for biological or medical researches. All the proteomic analyses including peptide/protein…

Quantitative Methods · Quantitative Biology 2017-11-01 Chunwei Ma

Two-dimensional partial covariance mass spectrometry (2D-PC-MS) exploits the inherent fluctuations of fragment ion abundances across a series of tandem mass spectra, to identify correlated pairs of fragment ions produced along the same…

Analyzing proteins from single cells by tandem mass spectrometry (MS) has become technically feasible. While such analysis has the potential to accurately quantify thousands of proteins across thousands of single cells, the accuracy and…

Mass spectrometry (MS) is used widely in biomolecular structural analysis and is particularly dominant in the study of proteins. Despite its considerable power, state-of-the-art protein MS frequently suffers from limited reliability of…

Sequence coverage in MS analysis of protein digestion-derived peptides is a key issue for detailed characterization of proteins or identification at low quantities. In gel-based proteomics studies, the sequence coverage greatly depends on…

Liquid chromatography with tandem mass spectrometry (LC-MS/MS) based proteomics is a well-established research field with major applications such as identification of disease biomarkers, drug discovery, drug design and development. In…

Quantitative Methods · Quantitative Biology 2018-01-08 Fatema Tuz Zohora , Ngoc Hieu Tran , Xianglilan Zhang , Lei Xin , Baozhen Shan , Ming Li

This work highlights the possibility of improving the quantification aspect of Cs-complex ions in SIMS (Secondary Ion Mass Spectrometry), by combining the intensities of all possible Cs-complexes. Identification of all possible Cs-complexes…

Materials Science · Physics 2015-10-28 A. K. Balamurugan , S. Dash , A. K. Tyagi

Proteomics is the large scale study of protein structure and function from biological systems through protein identification and quantification. "Shotgun proteomics" or "bottom-up proteomics" is the prevailing strategy, in which proteins…

Estimating and testing for differences in molecular phenotypes (e.g. gene expression, chromatin accessibility, transcription factor binding) across conditions is an important part of understanding the molecular basis of gene regulation.…

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