Herbal Component Correlation and Matrix-based Resolution in Comprehensive two-dimensional Gas Chromatography - Mass Spectrometry data via Intelligent Clustering of Modulation Peaks

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

“…Along with this study, MCR-ALS has been recently employed to mathematically resolve analytes from GC×GC chromatograms collected with partial modulation 129,130 and in a study fingerprinting traditional Chinese medicines. 131 Parallel Factor Analysis. Parallel factor analysis (PAR-AFAC) is a third-order tensor decomposition method.…”

“…Eighteen metabolites, including l -alanine, had VIP scores greater than one (Figure Avi) and were posited to be related to the disruption of metabolomic pathways in Daphnia following salinity exposure. Along with this study, MCR-ALS has been recently employed to mathematically resolve analytes from GC×GC chromatograms collected with partial modulation , and in a study fingerprinting traditional Chinese medicines …”

Gain deeper insights into traditional Chinese medicines using multidimensional chromatography combined with chemometric approaches

“…In Fig. 3 , the ICMP-MSCC algorithm was used to compare the similarities (represented by 'o') and differences (represented by red 'x') of each peak group in two GC × GC-TOF MS or GC × GC-qMS fingerprints obtained from Chaihu Shugan formula or Cyperus rotundus essential oils ( He, Zeng, Peng, Zhou, & Cao, 2021 ). In another case, ICMP-MSCC was applied to distinguish the inter-group and intra-group differences in Chaihu Shugan Wan (CSW).…”

Analysis of GC × GC fingerprints from medicinal materials using a novel contour detection algorithm: A case of Curcuma wenyujin

“…Nonetheless, relying solely on one-dimensional (1D) separation techniques for natural products leads to issues such as co-elution of similar compounds and challenges in detecting trace compounds. Comprehensive two-dimensional gas chromatography (GC × GC) has advantages such as high peak capacity, and has found extensive applications in pharmacy, herbal medicine, and food-omics [ [17] , [18] , [19] , [20] ]. The detectors in conjunction with GC × GC, such as the time of flight mass spectrometry (TOF MS), quadrupole mass spectrometry (qMS), quadrupole time of flight mass spectrometry (qTOF MS), and flame ionization detection (FID), have seen increasing use in medicinal material analysis.…”