RT Journal Article
SR Electronic
T1 MQ: Tool for HR-AM Based Quantitative Analysis for Direct MS Workflow
JF bioRxiv
FD Cold Spring Harbor Laboratory
SP 2020.01.19.912055
DO 10.1101/2020.01.19.912055
A1 Avinash Ghanate
A1 Dharmesh Parmar
A1 Nivedita Bhattacharya
A1 Ijaz Inamdar
A1 Gayatri Phadke
A1 Venkateswarlu Panchagnula
YR 2020
UL http://biorxiv.org/content/early/2020/01/20/2020.01.19.912055.abstract
AB There is an increased interest in using high-resolution mass spectrometry (HRMS) in the full scan mode (FS) for simultaneous qualitative and quantitative analysis with accurate mass based extracted ion chromatograms (HRMS-AM) for metabolomic profiling workflows. Herein, the capabilities and features of ‘MQ’, a common platform developed to support quantitative analysis from HRMS data are described. Module for qualitative annotation utilizes peak features that include mass accuracy, peak width, and relative abundance of isotopic distribution that offer reliable metabolic confirmation. Additionally, MQ provides multivariate clustering with Principal Component Analysis and a module for high-throughput database query based on user configurable annotated metabolite lists. MQ is capable of handling system-agnostic data formats from both direct HRMS and LC-HRMS analysis. Data processed using MQ for LC-HRMS-AM quantitation of amino acids benchmarked using a commercial tool is presented that validates the quantitative capabilities of the algorithm developed. Datasets representative of three different HRMS-AM based analysis scenarios have been showcased to demonstrate the utility of MQ.Availability and implementation Freely available on web at, http://www.ldims.com/services/software. MQ is implemented in Java and supported on Linux and Microsoft Windows system having Java runtime environment (JRE) pre-installed.