Article
Chemistry, Analytical
Hani Habra, Maureen Kachman, Kevin Bullock, Clary Clish, Charles R. Evans, Alla Karnovsky
Summary: LC-HRMS experiments can detect thousands of compounds, but only a small fraction of them are usually identified. Traditional data processing pipelines often face difficulties in aligning features from datasets acquired under nonidentical conditions, especially due to significant alterations in chromatographic retention times. In this study, metabCombiner is introduced as a computational pipeline that can match known and unknown features in LC-MS data sets, aiding in collaborative compound identification efforts and enabling meta-analyses of expanded data sets.
ANALYTICAL CHEMISTRY
(2021)
Article
Biology
Grzegorz Skoraczynski, Anna Gambin, Blazej Miasojedow
Summary: This article introduces an algorithm called Alignstein for LC-MS retention time alignment, which effectively overcomes the limitations of traditional algorithms in dealing with retention time drift. It does not require a reference sample or prior signal identification, and it can detect the information contained in chromatograms.
Article
Biochemical Research Methods
Hui Mao, Ming Jiang
Summary: This study demonstrated the feasibility of modeling the first dimensional (D-1) peak in comprehensive two-dimensional gas chromatography (GC x GC) with only 2 modulated sub-peaks (MSP). The effects of modulation phase, modulation period, peak width, and peak shape were explored. The proposed method improved the accuracy of compound identification in GC x GC analysis with undersampling modulation.
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Analytical
Mark E. Jennings, Jay R. Silveira, Kimberly M. Treier, Paula B. Tracy, Dwight E. Matthews
Summary: A novel LC-MS method utilizing both reverse phase C18 column and PGC column was developed to retain both hydrophobic and hydrophilic peptides, addressing the issue of undetected hydrophilic peptides in a C18 nanocolumn setup.
ANALYTICAL CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Dongdong Zhou, Miao Xu, Zhuang Ma, Zhanhui Gan, Rui Tan, Shuai Wang, Zhengbiao Zhang, Xue-Hui Dong
Summary: This study develops a robust method to break the symmetry of linear polymers by introducing geometric features, and highlights the critical contribution of molecular geometry to self-assembly behaviors. By connecting homologous monomers to create polymers with precise chemical structure and programmable side-chain gradient, diverse shapes can be achieved.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Analytical
Robert C. Halvorsen, Timothy J. Trinklein, Cable G. Warren, Riley D. Rogan, Robert E. Synovec
Summary: This study optimized the alignment of chromatograms using retention time locking (RTL) and correlation optimized warping (COW). The combination of RTL followed by COW produced the best results for classifying the chromatograms. Rating: 8 out of 10.
Article
Chemistry, Analytical
Le Si-Hung, Yoshihiro Izumi, Motonao Nakao, Masatomo Takahashi, Takeshi Bamba
Summary: Supercritical Fluid Chromatography (SFC), a high-throughput separation technique, has been widely applied in pharmaceutical, pesticides, and metabolome analysis. This study investigated the retention behaviors of pesticides in SFC and established optimized structure-retention relationships using partial least squares regression (PLS). The proposed workflow successfully predicted the retention of pesticides and identified important factors affecting the compounds' retention.
ANALYTICA CHIMICA ACTA
(2022)
Article
Automation & Control Systems
Keshav Kumar
Summary: The study introduces the divergence minimised warping (DMW) approach to address the drift in retention time points in chromatographic peaks, based on the KL divergence algorithm and involving a normalising step, successfully aligning simulated and real chromatograms, demonstrating its practicality as an alignment tool.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2021)
Article
Biochemical Research Methods
Luis Cuadros-Rodriguez, Sandra Martin-Torres, Fidel Ortega-Gavilan, Ana M. Jimenez-Carvelo, Rosalia Lopez-Ruiz, Antonia Garrido-Frenich, M. Gracia Bagur-Gonzalez, Antonio Gonzalez-Casado
Summary: There is a wealth of literature in the food science field on the use of liquid chromatography with multivariate analytical methods, but difficulty arises in creating a large database due to instrument-dependent data. To address this issue, an instrument-agnostic chromatographic signal is needed. This paper outlines the methodology for obtaining standardized instrumental fingerprints when liquid chromatography is used for prior separation.
JOURNAL OF CHROMATOGRAPHY A
(2021)
Article
Chemistry, Analytical
Nikita Basov, Artem D. Rogachev, Maria A. Aleshkova, Evgeny Gaisler, Yulia S. Sotnikova, Yuri Patrushev, Tatiana G. Tolstikova, Olga I. Yarovaya, Andrey G. Pokrovsky, Nariman F. Salakhutdinov
Summary: The paper introduces an LC-MS/MS-based approach for targeted screening of polar and non-polar metabolites. A synthesized monolithic column and different eluents are used to separate metabolites in two modes. The method allows for detection of a wide range of metabolites in a short time and can identify metabolites related to radiation exposure and tissue damage in dried blood spot samples.
Article
Biochemical Research Methods
Soraya Chapel, Florent Rouviere, Sabine Heinisch
Summary: In on-line comprehensive two-dimensional liquid chromatography, the use of shifting gradients can increase the retention space coverage and peak capacity but may result in larger peak widths and lower peak intensities. Additionally, the use of shifting gradients may also lead to repeatability issues in retention times between two successive 2D separations.
JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES
(2022)
Article
Chemistry, Analytical
Estrella Sanz Rodriguez, Kyra Wood, Paul R. Haddad, Brett Paull
Summary: This study presents a simple, rapid, and reliable method for determining boron in aqueous solutions using suppressed ion chromatography coupled to electrospray ionisation-triple quadrupole mass spectrometry. The method achieved a low limit of detection and demonstrated excellent analytical performance.
Article
Biochemical Research Methods
T. Liapikos, C. Zisi, D. Kodra, K. Kademoglou, D. Diamantidou, O. Begou, A. Pappa-Louisi, G. Theodoridis
Summary: This study developed QSRR models based on machine learning for the prediction of retention time in metabolomics. Different regression algorithms were tested and compared using experimental and publicly available chromatographic data. The results showed that the selected regression algorithms were able to effectively handle collinearity and there was no significant difference in the performance of the predictive models among different dataset configurations.
JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES
(2022)
Article
Chemistry, Analytical
Miroslav Lisa, Tereza Jirankova
Summary: Recent research has shown that ultrahigh-performance supercritical fluid chromatography - mass spectrometry (UHPSFC/MS) is an excellent tool for fast and comprehensive lipid characterization. However, the long-term instability of retention times using UHPSFC needs to be addressed. This study evaluated the interclass separation of lipid extracts using UHPSFC and found that the solvent type used as a modifier has a significant effect on resolution. The optimized UHPSFC/MS method can provide resolution of all lipid classes in brain samples within 7 minutes and has excellent retention time repeatability in lipidomic analysis of biological samples.
MICROCHEMICAL JOURNAL
(2022)
Article
Biochemical Research Methods
Ren Gao, Junhui Li, Wenqing Gao, Lei Li, Xinkai Wang, Bing Wu, Yong Wu, Jiancheng Yu
Summary: In this paper, a method combining dynamic inertia weight particle swarm optimization algorithm and second-order differentiation is proposed to separate the overlapping peaks in IMS. The results show that this method outperforms the improved particle swarm optimization algorithm in terms of separation accuracy and running time.
RAPID COMMUNICATIONS IN MASS SPECTROMETRY
(2022)