Motivation: Liquid chromatography-mass spectrometry (LC/MS) is a key technique in metabolomics. Since the efficient assignment of MS signals to true biological metabolites becomes feasible in combination with in vivo stable isotopic labelling, our aim was to provide a new software tool for this purpose.
Results: An algorithm and a program (MetExtract) have been developed to search for metabolites in in vivo labelled biological samples. The algorithm makes use of the chromatographic characteristics of the LC/MS data and detects MS peaks fulfilling the criteria of stable isotopic labelling. As a result of all calculations, the algorithm specifies a list of m/z values, the corresponding number of atoms of the labelling element (e.g. carbon) together with retention time and extracted adduct-, fragment- and polymer ions. Its function was evaluated using native (12)C- and uniformly (13)C-labelled standard substances.
Availability: MetExtract is available free of charge and warranty at http://code.google.com/p/metextract/. Precompiled executables are available for Windows operating systems.
Supplementary Information: Supplementary data are available at Bioinformatics online.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3289915 | PMC |
| http://dx.doi.org/10.1093/bioinformatics/bts012 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Introduction: Identifying factors that enhance the stages of behavior change and nurses' readiness to evacuate patients during disasters can facilitate the proper management of the patient evacuation process in emergencies. This study aimed to identify the factors related to the stages of behavior change and nurses' readiness to evacuate patients during disasters.
Methods: This qualitative study was conducted as a directed content analysis using the Hsieh and Shannon method and the MAXQDA 2020 software.
Identification of TRAPPC4 as a Key Autoantigen in Immune-Related Pancytopenia: Epitope Characterization and Immune Activation Mechanisms.
Turk J Haematol
January 2025
Tianjin Medical University General Hospital, Department of Hematology, Tianjin, P. R. China.
Objective: Immune-related pancytopenia (IRP) is characterized by autoantibody-mediated destruction or suppression of bone marrow cells, leading to pancytopenia. This study aimed to explore the role of TRAPPC4 (trafficking protein particle complex subunit 4) as a key autoantigen in IRP, including epitope identification and immune activation mechanisms.
Methods: A total of 90 participants were included in the study, divided into four groups: 30 newly diagnosed IRP patients, 25 IRP remission patients, 20 patients with control hematologic conditions (severe aplastic anemia [SAA] and myelodysplastic syndrome [MDS]), and 15 healthy controls.
Impact of orthognathic surgery on the cheek area using the Barcelona line.
Int J Oral Maxillofac Surg
January 2025
Department of Oral and Maxillofacial Surgery, Universitat Internacional de Catalunya, Sant Cugat del Vallès, Barcelona, Spain; Maxillofacial Institute, Teknon Medical Center, Barcelona, Spain.
A facial appearance of premature aging due to poor bone support of the soft tissues is frequently found in patients with midface hypoplasia. This study was performed to evaluate the changes in the soft tissues of the cheek area in patients subjected to bimaxillary orthognathic surgery. The cheek line angle and length of 27 consecutive patients who underwent bimaxillary surgery, were measured on cone beam computed tomography scans obtained before surgery and at 1 and 12 months after surgery using 3D software.
View Article and Find Full Text PDFValidation of clearcalc for efficient patient specific QA.
Med Dosim
January 2025
Medical Technology, Health Information and Research Directorate, Ministry of Health, Jerusalem, Israel.
Uganda's only radiotherapy center is a very busy facility treating about 210 patients daily on three linear accelerators making it sometimes hard to have machine time for pretreatment QAs. This study was aimed at validating an independent calculation software, ClearCalc (ICS) for second checks of the treatment planning system (TPS) calculations. The validation of ICS started with simple phantom test plans consisting of square, irregular, open and wedged fields designed in the TPS and measured in phantoms.
View Article and Find Full Text PDFSynthesis, biological evaluation and molecular docking studies of flavonol-3-O-β-D-glycoside as a potential inhibitor of SARS-CoV-2 main protease (3CLpro) in drug development for COVID-19.
Int J Biol Macromol
January 2025
Department of Basic Medical Sciences, Faculty of Medicine, Istanbul Medipol University, Istanbul 34815, Türkiye.
The COVID-19 pandemic began in March 2020 and has affected many countries and infected over a million people. It has had a serious impact on people's physical and mental health, daily life and the global economy. Today, many drugs show limited efficacy in the treatment of COVID-19 and studies to develop effective drugs continue.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!