Motivation: Metabolomics is a data analysis and interpretation field aiming to study functions of small molecules within the organism. Consequently Metabolomics requires researchers in life sciences to be comfortable in downloading, installing and scripting of software that are mostly not user friendly and lack basic GUIs. As the researchers struggle with these skills, there is a dire need to develop software packages that can automatically install software pipelines truly speeding up the learning curve to build software workstations. Therefore, this paper aims to provide MetumpX, a software package that eases in the installation of 103 software by automatically resolving their individual dependencies and also allowing the users to choose which software works best for them.

Results: MetumpX is a Ubuntu-based software package that facilitate easy download and installation of 103 tools spread across the standard metabolomics pipeline. As far as the authors know MetumpX is the only solution of its kind where the focus lies on automating development of software workstations.

Availability And Implementation: https://github.com/hasaniqbal777/MetumpX-bin.

Supplementary Information: Supplementary data are available at Bioinformatics online.

Download full-text PDF

Source
http://dx.doi.org/10.1093/bioinformatics/btz765DOI Listing

Publication Analysis

Top Keywords

software
9
software package
8
installation 103
8
metumpx-a metabolomics
4
metabolomics support
4
support package
4
package untargeted
4
untargeted mass
4
mass spectrometry
4
spectrometry motivation
4

Similar Publications

Purposes: This meta-analysis aims to systematically analyze the efficacy of low-level red light (LRL) therapy for myopia control and prevention in children.

Methods: All the data were searched from the PubMed, EMBASE, and the Cochrane Library. The Cochrane Handbook was used to evaluate the quality of the included studies.

View Article and Find Full Text PDF

A prediction model for electrical strength of gaseous medium based on molecular reactivity descriptors and machine learning method.

J Mol Model

January 2025

Hubei Key Laboratory·for High-Efficiency-Utilization of Solar Energy and Operation, Control of Energy-Storage System, Hubei-University of Technology, Wuhan, 430068, China.

Context: Ionization and adsorption in gas discharge are similar to electrophilic and nucleophilic reactions. The molecular descriptors characterizing reactions such as electrostatic potential descriptors are useful in predicting the electrical strength of environmentally friendly gases. In this study, descriptors of 73 molecules are employed for correlation analysis with electrical strength.

View Article and Find Full Text PDF

Decision support guided fluid challenges and stroke volume response during high-risk surgery: a post hoc analysis of a randomized controlled trial.

J Clin Monit Comput

January 2025

Department of Anaesthesiology and Intensive Care, Bicetre hospital, Assistance Publique Hôpitaux de Paris (AP-HP), Le Kremlin Bicetre, France.

Intravenous fluid is administered during high-risk surgery to optimize stroke volume (SV). To assess ongoing need for fluids, the hemodynamic response to a fluid bolus is evaluated using a fluid challenge technique. The Acumen Assisted Fluid Management (AFM) system is a decision support tool designed to ease the application of fluid challenges and thus improve fluid administration during high-risk surgery.

View Article and Find Full Text PDF

Context: DNAN/DNB cocrystals, as a newly developed type of energetic material, possess superior safety and thermal stability, making them a suitable alternative to traditional melt-cast explosives. Nonetheless, an exploration of the thermal degradation dynamics of the said cocrystal composite has heretofore remained uncharted. Consequently, we engaged the ReaxFF/lg force field modality to delve into the thermal dissociation processes of the DNAN/DNB cocrystal assembly across a spectrum of temperatures, encompassing 2500, 2750, 3000, 3250, and 3500 K.

View Article and Find Full Text PDF

Background: Immunosuppression might increase the risk of skin cancer in organ transplant recipients (OTRs), with azathioprine (AZA), exerting a fundamental role in the carcinogenesis of those tumors. This systematic review and meta-analysis aims to address the risk of developing malignant skin neoplasms in OTRs undergoing immunosuppression with AZA.

Methods: PubMed, Cochrane and Embase were searched for studies with OTRs who have a treatment regimen involving Azathioprine therapy after transplantation and that analyzed the emergence of skin neoplasia.

View Article and Find Full Text PDF

Want 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!