Computational method for untargeted determination of cycling yeast metabolites using comprehensive two-dimensional gas chromatography time-of-flight mass spectrometry

Recent Advances in GC×GC and Chemometrics to Address Emerging Challenges in Nontargeted Analysis

“…For example, Mikaliunaite and Synovec studied the cycling metabolome in yeast using ChromaTOF Tile. 63 Previous research demonstrated that yeast grown under nutrient-limited conditions spontaneously began respiratory cycles as measured by oxygen consumption, incurring oscillatory changes in genome expression and metabolite cycling. 66 Over the course of two oscillations, 24 time points were collected and composed the sample classes.…”

“…Computational Method for Untargeted Determination of Cycling Yeast Metabolites Using Comprehensive Two-Dimensional Gas Chromatography Time-of-Flight Mass Spectrometry. Talanta 2022 , 244 , 123396 (ref ). Copyright 2022, Elsevier.…”

“…Recently, both SepSolve and LECO released commercial versions of the tile-based FRA , called ChromCompare+ and ChromaTOF Tile, respectively, with several applications recently described. − It should be noted that ChromaTOF Tile uses the standard F -ratio calculation, whereas ChromCompare+ uses a “proprietary multivariate metric” calculated on each tile. Murtada et al used ChromCompare+ to screen for trace level organic pollutants in drinking water samples (Figure C) .…”

“…Equivalently, LECO’s ChromaTOF Tile software has been successfully used for several NTA studies. For example, Mikaliunaite and Synovec studied the cycling metabolome in yeast using ChromaTOF Tile . Previous research demonstrated that yeast grown under nutrient-limited conditions spontaneously began respiratory cycles as measured by oxygen consumption, incurring oscillatory changes in genome expression and metabolite cycling .…”

Tile-Based Random Forest Analysis for Analyte Discovery in Balanced and Unbalanced GC × GC-TOFMS Data Sets

“…When first introduced, the tiling approach was used in conjunction with the one-way analysis of variance (ANOVA) statistical model, wherein the Fisher ratio (F-ratio) of the tiles was calculated and the tiles were ranked in descending F-ratio order. The efficiency of the tile-based F-ratio approach (FRA) was thoroughly investigated across various fields of application, and significant efforts were dedicated to increasing its robustness and enhancing its capabilities. − Additionally, there now exist commercial software that was developed based on the tile-based FRA methodology, making the method more accessible to a broader audience. − Nonetheless, several research studies have proposed some alterations to the aforementioned method to expand its scope to better suit specific practical settings. In this respect, multiple F-ratio amended calculations were suggested, such as the control-normalized F-ratio ( CN FRA) and the minimum variance optimized F-ratio ( MVO FRA).…”