DetectTLC: Automated Reaction Mixture Screening Utilizing Quantitative Mass Spectrometry Image Features

Abstract

Full characterization of complex reaction mixtures is necessary to understand mechanisms, optimize yields, and elucidate secondary reaction pathways. Molecular-level information for species in such mixtures can be readily obtained by coupling mass spectrometry imaging (MSI) with thin layer chromatography (TLC) separations. User-guided investigation of imaging data for mixture components with known m/z values is generally straightforward; however, spot detection for unknowns is highly tedious, and limits the applicability of MSI in conjunction with TLC. To accelerate imaging data mining, we developed DetectTLC, an approach that automatically identifies m/z values exhibiting TLC spot-like regions in MS molecular images. Furthermore, DetectTLC can also spatially match m/z values for spots acquired during alternating high and low collision-energy scans, pairing product ions with precursors to enhance structural identification. As an example, DetectTLC is applied to the identification and structural confirmation of unknown, yet significant, products of abiotic pyrazinone and aminopyrazine nucleoside analog synthesis.

Demystifying the Advancements of Big Data Analytics in Medical Diagnosis: An Overview

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Chemical Analysis Program for the Time of Flight Mass Spectrometry System

“…In order to overcome these problems, new software tools was created similar to MCR-ALS (Multivariate Curve Resolution-Alternating Least Squares) toolbox programmed in MATLAB environment [16]. A similar program (FlavonQ) was developed to simultaneously analyse ultra-highperformance liquid chromatography (UHPLC) high-resolution accurate mass spectrometry −mass spectrometry (HRAM-MS) data and UV-VIS spectrometry data in order to profile the flavonoids [17]. Recently, a user-friendly program (SIM-XL) was developed for structural protein characterization by using peptide cross-linking analysis method for tandem mass spectrometric data [18].…”