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Have you ever wondered how scientists manage to analyze the many variations of the same metabolite when using LC-MS in their research? This study is the first large-scale effort to understand this complexity by examining data from various labs worldwide. Interestingly, some variations they discovered had not been previously included in standard metabolite identification tools. Check out more about this study here:? https://lnkd.in/gzdQg6T6 Congratulations to William Nash, Judith Ngere, Lukas Najdekr, and Warwick (Rick) Dunn for their awesome work. #LCMS #LiquidChromatography #Chromatography #MassSpectrometry #AnalyticalChemistry #Metabolomics #Metabolite #MSI #MSMS #Innovation #LC #ScientificResearch

The first combined targeted/untargeted LC-MS method has been developed. This could be a game changer in any field of small molecules #omics. Why? Targeted mass spec analysis provides high sensitivity, but limited compound coverage, meanwhile, untargeted analysis struggles with ultratrace detection. Now, researchers have developed the first combined targeted/untargeted LC–MS method, merging MRM-HR + SWATH, to achieve an improved sensitivity and broader compound coverage. Congratulations to the authors Vinicius Verri Hernandes and Benedikt Warth. Discover more: https://lnkd.in/eWPyaqwW #LCMS #MS #MassSpectrometry #LC #LiquidChromatography #chromatography #AnalyticalChemistry #metabolomics #swath #exposomics #research

Core principles: MS is a very useful and powerful tool in quantitative and qualitative analysis. Furthermore, it can identify analytes based on m/z and provide accurate mass information on elemental composition, isotopic analysis and structural information. However, there are limitations of a single mass spectrometer. A single MS may not provide reliable quantitative and qualitative information in cases where resolution is insufficient (hard to separate) for both chromatography and m/z (e.g. isomers). This is particularly the case where the sample matrix is complex and the target analytes are in trace concentrations. Therefore, a technique that provides a higher selectivity, specificity and sensitivity and gives additional unique mass and structural information of the target analytes is required. A MS/MS system, also known as a tandem MS (denoted MS/MS), consists of two mass analyzers connected in series with a collision or fragmentation cell in between. Ions are separated in the first mass analyzer (MS1), enter the collision cell and undergo fragmentation, resulting in generation of ions called product ions which are separated in the second mass analyzer (MS2) and detected. MS/MS serves as a solution for the challenges faced by a single MS analysis. Since its introduction, MS/MS has been a versatile and powerful instrument for many applications such as: (1) drug discovery and development. (2) structural analysis of polysaccharides and proteins. (3) metabolomics identification and quantitation research. Notably, the use of MS/MS provides detailed mass information and allows the reduction of matrix interferences and background giving superior selectivity and sensitivity. The basic components in a MS/MS system are illustrated in Figure. Like LCMS, MS/MS system can be coupled to a LC or GC for chromatographic separation prior to MS analysis. The main difference between a LCMS and a LC-MS/MS is the addition of a collision cell and a MS2. The single mass analyzers described earlier (e.g. quadrupole, TOF, ion trap or magnetic sector MS) can be integrated into a MS/MS system.

?? Free 3-Hour Online Workshop on Multi-Ligand Docking and ADMET Analysis, Hosted by RBT ?? Date: October 14, 2024 ?? Time: 10:00 AM - 1:00 PM IST Join us for an insightful workshop to explore the fundamentals of multi-ligand docking and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) analysis. This event is ideal for researchers, students, and professionals interested in computational drug discovery and molecular modeling. ??Register: https://lnkd.in/ex8ckfTn Workshop Agenda ?? Introduction to Multi-Ligand Docking Overview of docking multiple ligands against a single receptor Introduction to AutoDock Vina and its advantages in high-throughput docking ?? Selecting and Preparing the Target Receptor Downloading receptor structures from the PDB database Cleaning and preparing the receptor (removing water molecules, adding hydrogens, adding charges) ?? Converting to .pdbqt Format Using AutoDockTools (ADT) for .pdbqt conversion Defining the active site by setting up the grid box around the binding site ?? Creating or Downloading a Virtual Ligand Library Downloading ligands from the ZINC database Ensuring ligands are energy-minimized and formatted correctly Preparing multiple ligands for docking using Open Babel ?? Configuration of Vina Input Files Preparing a configuration file (.conf) for AutoDock Vina with receptor details, grid dimensions, and ligands ?? Running the Docking Executing AutoDock Vina in the command line Using PyRx software for docking multiple ligands ?? Docking Results Overview Reviewing binding affinities or docking scores Analyzing the best binding modes Validating docking protocols with RMSD calculations ?? ADME/Tox Prediction Using online tools like SwissADME, pkCSM, or ADMETlab for ADME/Tox analysis Interpreting the results for drug development insights Boost your computational drug discovery skills with this hands-on workshop! Register now and take your first step toward mastering multi-ligand docking and ADMET analysis.

Source: Analytical chemistry This article discusses the development of a method that combines targeted and untargeted LC-MS techniques for sensitive exposomics analysis. The method merges MRM-HR and SWATH experiments using Zeno technology for improved sensitivity. The authors optimized multiple reaction monitoring transitions for 135 diverse toxicants and tested the method on standard reference materials. The results showed increased sensitivity and detection frequency compared to the SWATH-only approach. This approach has potential applications in other omics fields such as lipidomics and metabolomics.

?? Free 3-Hour Online Workshop on Multi-Ligand Docking and ADMET Analysis, Hosted by RBT ?? Date: October 14, 2024 ?? Time: 10:00 AM - 1:00 PM IST Join us for an insightful workshop to explore the fundamentals of multi-ligand docking and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) analysis. This event is ideal for researchers, students, and professionals interested in computational drug discovery and molecular modeling. ??Register: https://lnkd.in/e9pejZWj Workshop Agenda ?? Introduction to Multi-Ligand Docking Overview of docking multiple ligands against a single receptor Introduction to AutoDock Vina and its advantages in high-throughput docking ?? Selecting and Preparing the Target Receptor Downloading receptor structures from the PDB database Cleaning and preparing the receptor (removing water molecules, adding hydrogens, adding charges) ?? Converting to .pdbqt Format Using AutoDockTools (ADT) for .pdbqt conversion Defining the active site by setting up the grid box around the binding site ?? Creating or Downloading a Virtual Ligand Library Downloading ligands from the ZINC database Ensuring ligands are energy-minimized and formatted correctly Preparing multiple ligands for docking using Open Babel ?? Configuration of Vina Input Files Preparing a configuration file (.conf) for AutoDock Vina with receptor details, grid dimensions, and ligands ?? Running the Docking Executing AutoDock Vina in the command line Using PyRx software for docking multiple ligands ?? Docking Results Overview Reviewing binding affinities or docking scores Analyzing the best binding modes Validating docking protocols with RMSD calculations ?? ADME/Tox Prediction Using online tools like SwissADME, pkCSM, or ADMETlab for ADME/Tox analysis Interpreting the results for drug development insights Boost your computational drug discovery skills with this hands-on workshop! Register now and take your first step toward mastering multi-ligand docking and ADMET analysis.

[Process development] Mass spectrometry (MS) Part 1. Mass spectrometry (MS) has established itself as an optimized analytical method in the field of drug development due to its high sensitivity and rapid analysis speed. For example, proteins used as drug targets are often present at low concentrations in mixtures, making quantification challenging. However, MS enables concentration analysis. Additionally, high-throughput analysis can be automated and simplified by MS, facilitating the production of accurate and rapid results. These advantages make it suitable for tracking biomarkers in bodily fluids and screening drug-target interactions. Please visit our hompage to read full article! https://lnkd.in/gdjEhtPu

I’m happy to share our latest review article published in TRAC (Trends in Analytical Chemistry). If you’re exploring alternative sample preparation techniques for metabolomic analysis beyond LLE, this article is worth checking out. A huge thanks to Micha? M?ynarczyk and Mariusz Belka for the fantastic collaboration. ?? https://lnkd.in/dff3De2X #Metabolomics #Research #SamplePrep #Lipidomics #AnalyticalChemistry

Technology Networks?had the pleasure of interviewing?Jose Castro-Perez, vice president of product management at SCIEX, and?Chris Lock, vice president of global R&D at SCIEX at this year's American Society For Mass Spectrometry (ASMS) event. We learned about how the company’s latest product launches meet user requirements across various applications and SCIEX's vision for future technological innovations. Check out the interview below ? #ASMS2024 #MassSpectrometry #AIinScience #BiomarkerValidation #Proteomics #QuantitativeAnalysis #LCMS

Different Modeling Approaches for Inline Biochemical Monitoring Over the VLP-Making Upstream Stages Using Raman Spectroscopy This work aimed to compare the prediction performance of four modeling techniques (PLS, PCR, ANN, and SVM) throughout the VLP-making upstream stages for biochemical monitoring using inline Raman spectral data. The rabies VLP produced by the baculovirus/insect cell system was used as a study case. Coinfection of the Sf9 cell line in bioreactor with two recombinant monocistronic baculoviruses bearing the genes for rabies matrix protein (RVM) and glycoprotein (RVGP), as well as the individual propagation of each baculovirus in the same cell host and the Sf9 growth in SF900 III serum-free culture medium, were the assays considered to acquire the primary data. The errors achieved, and best-fitted models were like those for the same bioprocess using offline data and others, which utilized inline spectra for mammalian cell lines as a host. https://lnkd.in/gX9vzw25 #aspenalert #biotech #bioprocess