We are excited to introduce our Mnova Purification Suite, meticulously crafted to offer flexible, modular solutions that address the critical aspects of chromatographic purification. Our suite comprises three modules, each tailored to cater to distinct purification needs:
<h4>Optimizing Separation Conditions with Chrom Best Method:</h4>
Discover the optimal separation conditions for your compound through automated LC-MS data processing, method scoring, and report generation. This streamlines method development, allowing you to pinpoint the most suitable conditions for your compounds, thus minimizing trial-and-error iterations. <a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwskj">Learn more!</a>
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Introducing_the_Mnova_Purification_Suite_your_solution_for_streamlined_chromatography_purifications_Optimizing_Separation_Conditions_with_Chrom_Best_Method_db29f3dcd9.jpg" alt="Mestrelab Research: Introducing the Mnova Purification Suite - Optimizing Separation Conditions with Chrom Best Method."/>
<h4>Fraction Pooling Decision Support with Fraction Analysis:</h4>
Quickly decide whether to pool collected fractions by automating the analysis, peak matching, purity calculation, and automated result reporting. Make informed decisions about fraction pooling to maximize compound yield and purity, ultimately accelerating your purification process. <a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwskm">Learn more!</a>
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Introducing_the_Mnova_Purification_Suite_your_solution_for_streamlined_chromatography_purifications_Fraction_Pooling_Decision_Support_with_Fraction_Analysis_ab756f1f64.jpg" alt="Mestrelab Research: Introducing the Mnova Purification Suite - Fraction Pooling Decision Support with Fraction Analysis."/>
<h4>Quality Control Checks with Chrom QC:</h4>
Confirm your analyte&#39;s identity and assess its purity with molecule match score, percentage purity, and concentration assessment. Streamline lot and batch release programs through automated data processing, analysis, and report generation, facilitating enhanced lab productivity. <a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwskq">Learn more!</a>
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Introducing_the_Mnova_Purification_Suite_your_solution_for_streamlined_chromatography_purifications_Quality_Control_Checks_with_Chrom_QC_4c4f1079de.jpg" alt="Mestrelab Research: Introducing the Mnova Purification Suite - Quality Control Checks with Chrom QC."/>
Whether you choose to implement these modules individually or seamlessly integrate them into an enterprise solution is entirely your prerogative. Flexibility is at the core of our philosophy, and we strive to ensure that our solutions align with your evolving needs.
Like all our Mnova solutions, the Purification Suite is compatible with various lab systems regardless of the vendor, ensuring seamless integration and facilitating unified software platform data handling. Each module offers a suite of fully configurable settings that can be customized to align with your Standard Operating Procedures (SOPs) and preferences, thereby enhancing adaptability and efficiency. Furthermore, these solutions offer advanced reporting and visualization dashboards, providing an interactive interface for reviewing results. You can utilize controls and flags to identify samples requiring review, enabling you to focus on exceptions and recalculate results as necessary. And since we acknowledge that human insight is irreplaceable, should any adjustments be necessary, you have the freedom to manually override results.
If you&#39;re eager to explore our purification data workflows and automation solutions further, or if you have specific inquiries, please do not hesitate to <a href="https://www2.mestrelab.com/l/271522/2022-10-04/3836s2">reach out to us</a>! We are here to assist you every step of the way.

Introducing the Mnova Purification Suite: your solution for streamlined chromatography purifications!

<h3>Mnova 15.1 is Here!</h3>We’re excited to announce the release of <a target="_blank" rel="noopener noreferrer" href="https://bit.ly/4evoo5H">Mnova 15.1</a>, packed with new tools, enhanced features, and powerful algorithms designed to enhance your analytical workflows.&nbsp;Whether you're focused on NMR, LC/GC-MS or Electronic &amp; Vibrational Spectroscopic techniques, Mnova 15.1 has something to boost your analytical data analyses and streamline your workflows.<h4>What’s New in Mnova 15.1?</h4>Get a glimpse of the <a target="_blank" rel="noopener noreferrer" href="https://bit.ly/48InTUC">Top features in Mnova 15.1</a>Mnova 15.1 brings significant updates and improvements across our suite of plugins including Mnova NMR, <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/1077">MSChrom</a>, DB, Advanced Chemometrics, BioHOS, StereoFitter, <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/products/1128">qNMR</a>, Structure Elucidation, IUPAC Name, NMRPredict, <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1081">Mgears</a>, <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1084">Affinity Screen</a>, <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1079">Chrom Best Method</a>, and <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1085">Reaction Optimization</a>. These updates introduce new functionalities, performance enhancements, and essential bug fixes to optimize your analytical workflows.For a detailed overview of all new enhancements and improvements check out our complete <a target="_blank" rel="noopener noreferrer" href="https://bit.ly/3O1mGhF">Changelog</a>.<h4>Ready to Upgrade?</h4>Don’t miss out on these cutting-edge innovations. Visit our website to <a target="_blank" rel="noopener noreferrer" href="https://bit.ly/4evoo5H">Download Mnova 15.1</a> and take your analytical workflows to the next level.<blockquote><h4>Watch showcase videos of a novel tool for Peak Purity Assessment</h4><ul><li><a target="_blank" rel="noopener noreferrer" href="https://youtu.be/FkJ43lQrMwI">Our solution for LCMS and GCMS included in Mnova MSChrom</a></li><li><a target="_blank" rel="noopener noreferrer" href="https://youtu.be/nab8pR2RAbE">Our solution for chemometrics included in Mnova Advanced Chemometrics and Mnova BioHOS</a></li></ul></blockquote>

What's New in Mnova 15.1?

Tailored for laboratories seeking precision, efficiency, and scalability, Chrom SST is the ultimate tool for streamlining data processing and generating AI-ready insights.<h5>Key Features:</h5><ul><li>Automated Data Processing and Analysis</li><li>Customizable and Re-usable Methods</li><li>Easy-to-interpret Pass/Fail Results</li><li>Compatible with Various Chromatography Systems</li><li>Supports Diverse Output Formats</li></ul><h3>Why Choose Chrom SST?</h3>Chrom SST transforms laboratory operations by centralizing data management and consolidating results from multiple instruments into a unified repository for seamless dashboarding and performance monitoring. It enables 24/7 operations and scheduled tests - eliminating the need for human intervention and minimizing instrument downtime. Designed for scalability, Chrom SST ensures consistent performance across growing workloads, diverse instruments, and expanding teams.By adopting Chrom SST, laboratories can enhance efficiency and productivity while leveraging predictive insights to optimize instrument uptime and maintain uninterrupted operations.Learn more about <a target="_blank" rel="noopener noreferrer" href="https://mestrelab.com/main-product/chrom-sst?utm_source=adv&amp;utm_medium=labrulez&amp;utm_campaign=feb&amp;utm_term=chrom%20sst">Chrom SST</a> and <a target="_blank" rel="noopener noreferrer" href="https://www2.mestrelab.com/l/271522/2025-01-31/3thx58">request a demo</a> to see how it can revolutionize your lab operations.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Introducing_Chrom_SST_Automated_and_Accurate_Instrument_Performance_Insights_af0c39857d.jpg" alt="Mestrelab: Introducing Chrom SST Automated and Accurate Instrument Performance Insights" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Introducing_Chrom_SST_Automated_and_Accurate_Instrument_Performance_Insights_af0c39857d.jpg 245w," sizes="100vw" width="1920" height="1080">

Introducing Chrom SST: Automated and Accurate Instrument Performance Insights

Affinity Selection Mass Spectrometry (AS-MS) has emerged as a powerful technique for elucidating protein-ligand interactions, providing valuable insights into complex biological systems and playing a pivotal role in advancing the development of novel therapeutics and diagnostics. To enhance the efficiency of AS-MS, ligand multiplexing is often employed, enabling researchers to simultaneously screen up to 200 ligands within a single well and thus screen more extensive compound libraries.However, analyzing high-throughput AS-MS data can be a challenging and time-consuming endeavor, requiring specialized tools and expertise. That's where our software, <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1084">Affinity Screen</a>, comes in. It automates data analysis, making it easier for researchers to extract meaningful insights from their experiments, accelerating the understanding of protein-ligand interactions and expediting the discovery process.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Affinity_Screen_Screening_libraries_within_minutes_made_possible_a7b0f09fe4.jpg" alt="Mestrelab Research: Affinity Screen - Screening libraries within minutes made possible" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Affinity_Screen_Screening_libraries_within_minutes_made_possible_a7b0f09fe4.jpg 245w," sizes="100vw" width="1600" height="779"><h4>Key Features</h4><ul><li>Data Detection &amp; Sorting: Easily finds and categorizes input data files, distinguishing between bound, unbound, and reference ligands for each sample</li><li>Peak Assignment: Assigns MS peaks utilizing: Molecular Formula, SMILES, or MW data provided in a CSV file, then generates analytical EICs for each compound</li><li>Compound Mass Matching: Applies the desired method for compound mass matching, whether by assigning the largest peak of the EIC or using mol match scoring, or a combination of both</li><li>Binding Assessment: Calculates a score to determine whether a molecule effectively binds to a target or not, and classifies hits by score</li><li>Interactive Dashboards: Allows review-by-exception, and provides the ability to override results when necessary</li><li>Alerts and Warnings: Displays flags and warnings when encountering MS overlaps, peak assignment failures, or missing peaks</li><li>Real-time Updates: Automatically updates all analysis outputs when changes are introduced by the scientist, maintaining consistency and accuracy throughout the research process</li></ul><h4>Unmatched flexibility to adapt to your needs</h4>Affinity Screen operates within <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1077">Mnova</a>, our vendor neutral software suite which can handle most LCMS data formats, and <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1081">Mnova Gears</a>, our low code automation engine which seamlessly integrates with your lab and informatics systems. Affinity Screen boasts a comprehensive array of customizable features, offering the freedom to incorporate custom scripts, thereby enabling a heightened degree of personalization to effortlessly meet your distinct workflow needs.<h4>Transform raw data to actionable results</h4>Eliminate the burdensome overhead associated with extensive LC-MS analyses; benefit from faster and more rigorous data workflows to streamline decision making. Our interactive dashboards simplify data exploration and comprehension eliminating the need to sift through irrelevant data and allow better control over result quality. Identify interesting hits within minutes and expedite your transition to hit validation and optimization.

Affinity Screen: Screening libraries within minutes made possible

This case study examines how AstraZeneca integrated <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1492">Chrom SST</a> automation into their purification workflow, enabling daily checks, long-term trend analysis, and preventive maintenance. These advancements minimized downtime and ensured consistent system performance.<h4>Introduction</h4>In early drug discovery, Design-Make-Test-Analyze (DMTA) cycles generate thousands of molecules annually that require thorough analysis. For successful purification, these results must be high-quality, reproducible, and scalable. However, system downtime and the need for re-analysis can significantly slow down the process, making such delays undesirable.<h4>Problem Statement</h4>Manual processing of LCMS data is not only time-consuming but also prone to subjective interpretation. Small fluctuations in peak retention times (RT) are difficult to detect visually, often impacting reproducibility. Additionally, the complexity of ionization processes demands significant operator expertise, presenting further challenges in achieving consistent and reliable results.<h4>Methodology</h4>To address these challenges, AstraZeneca’s analytical and purification lab implemented automated SST analysis using <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1492">Mnova Gears and Chrom SST</a>. Mnova Gears, deployed on a server, collects and aggregates raw data from multiple instruments several times a day. Chrom SST then automatically analyzes this data, comparing it against user-defined specification files to ensure objective and reliable results. Processed data is stored in a PostgreSQL database and visualized through Spotfire dashboards, providing a streamlined interface for trend analysis and system monitoring.<h4>Results</h4>The integration of automation improved result accuracy and reproducibility while enabling daily performance checks. The addition of advanced analytics and visualization tools supported long-term trend analysis and preventive maintenance, reducing downtime, and ensuring consistent purification performance.<blockquote>To get the full story, you can <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/4728">check the webinar here</a>.</blockquote>

Automating the processing of analytical data for System Suitability Testing (Case study)

In industries with discovery departments and purification processes, preparative chromatography is key for obtaining high-purity materials. But screening sample sets and analyzing results manually can be time-consuming. In this<a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/LC_separation_procedures_for_Ezetimibe_App_Note_fccfab2a32.pdf"> application note</a>, Prof. Rafael Cela, Senior Researcher at the Mestrelab Research Center (CIM), showcases the selection of LC procedures using <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1079">Mgears Chrom Best Method </a>and highlights how automation streamlines the screening process and helps in analysis, reporting, and decision-making.Selected sections from the application note follows.Screening sample sets are common tasks in industries with discovery departments, and purification and scaling fabrication processes for high added value chemicals. In all these fields, preparative chromatography is often the preferred way to obtain material with sufficient purity. The efficient purification methodology involves screening a few chromatography methods using mass and/or UV detectors and testing different columns and/or mobile phase compositions.&nbsp;Frequently, these sample sets consider chiral compounds, and the objective is not only the separation of the target species such that it is as pure as possible, but also the separation of enantiomers and/or diasteroisomeric impurities. From this screen, critical decisions are taken (e.g., a synthetic route is preferred; a preparative method is chosen; alternative separation methods are tested; ...). Frequently, a busy discovery and/or purification lab receives many such requests and reviewing the results of screens manually is time-consuming and tedious. A tool which automates the task, gathering the required data, scoring the methods for suitability, and reporting the results, is therefore highly desirable.&nbsp;Mgears Chrom Best Method has been developed as a tool to hierarchically organize the results of screening experiments according to flexible, convenient, automated, and user-selectable scoring criteria. In this short note, we will consider, as a case study, the selection of LC procedures to isolate ezetimibe (C24 H21 F2NO3; CAS: 163222-33-1, MW: 409.433 g/mol) from several of its degradants.Degradation processes of ezetimibe have been extensively described in the literature1,2 . The sample mixture was prepared departing from an ezetimibe standard (Acesys Pharmatech, Cat No. 1242-111-21, Fairfield, NJ, USA). This standard was submitted to alkaline and acidic degradation processes, then mixed and spiked with the pure standard to provide a mixture where both the API and several of its degradants can be accurately detected. This mixture was diluted and used for all screening runs described, which were arranged according to a simple factorial experimental design (Table 1).&nbsp;The column was a Cortecs C8 3 x 50 mm, 2.7 um (Waters® PN.186008369). The instrumental system used was a Waters® Acquity HClass LC system furnished with an Acquity DAD-UV detector and a Xevo TQD detector and was operated via the Masslynx software. MSD scan mode signal in the 100-700 m/z range was registered in negative polarity. The DAD wavelength range was 220-400 nm. The mobile phase flowrate was 0.2 mL/min in all experiments. The pH of the mobile phases was varied between 3 and 8, developing elutions with acetonitrile as modifier, at column temperatures of between 35 and 55 ºC.<h4>Chrom Best Method Scoring Criteria</h4>Chrom Best Method provides a highly flexible scoring system that can be adapted to the needs of any chromatographic separation aimed at selecting the optimal purification method. Factors such as the target resolution, purity, symmetry, and retention time can be evaluated by means of desirability functions and combined into an overall measure, allowing the selection of the best separation among those provided in the experiment.Desirability functions for scoring criteria use logistic functions (Figure 1) that represent situations that range from highly undesirable (score = 0) to highly desirable (score = 1). These functions are defined by assigning a value for the 50% score point and a slope (k). Moreover, a weight coefficient can be assigned to reflect the relative importance of each scoring criterion to the user.&nbsp;<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Figure_1_Desirability_functions_used_by_Chrom_Best_Method_79cf7ee3cc.jpg" alt="Mestrelab Research: Figure 1. Desirability functions used by Chrom Best Method" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Figure_1_Desirability_functions_used_by_Chrom_Best_Method_79cf7ee3cc.jpg 245w," sizes="100vw" width="1179" height="382">Some of these functions are quite straightforward, such as those for peak purity, symmetry, and retention time. For example, the purity criterion is defined by fixing the purity level for P50 (e.g., 95%) and the slope. This allows for more or less demanding conditions for separation. For example, in Figure 2 we see how the purity criterion can be relaxed, changing the slope value even though the P50 condition remains the same. Similar behavior may be found in other unilateral desirability criteria (e.g., resolution and similarity), and even in the retention time criterion, although in this case the desirability function defined is a bilateral one.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Figure_2_Controlling_the_target_peak_purity_criterion_bded6cbe39.jpg" alt="Mestrelab Research - Figure 2. Controlling the target peak purity criterion.jpg" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Figure_2_Controlling_the_target_peak_purity_criterion_bded6cbe39.jpg 245w," sizes="100vw" width="1305" height="510">Resolution criterion is a bit more complex because, to allow maximal flexibility, critical values are defined for peaks eluting before and/or after the target peak. Moreover, the basic Rs criterion is combined with another term that considers the maximum percentage of impurity allowable. In this way, the criterion can be controlled and adapted to virtually any practical situation....

Scoring of LC separation procedures for ezetimibe and its degradants using Mgears Chrom Best Method

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