<p><strong>Concerns about injecting water into a GC system largely come from older column designs, where stationary phases were simply coated and could be affected by water exposure. Modern capillary columns are typically chemically bonded, which improves resistance to water injections and even supports water rinsing in many cases.</strong></p><p>One practical exception involves <strong>very polar polyethylene glycol </strong>(PEG / “wax”) phases. Because these phases strongly interact with water, repeated aqueous injections can allow water to accumulate and gradually shift selectivity. For many PEG-based columns, minimizing frequent water injections helps maintain consistent performance.</p><p>A separate—and often more important—issue is water’s<strong> very large vapor expansion in a hot inlet</strong>. If the vapor volume exceeds the inlet liner capacity, backflash can occur, sending sample vapor into cooler, unheated zones and increasing the risk of carryover. Using smaller injection volumes helps reduce this risk.</p><p>In workflows where water is the<strong> sample matrix </strong>(for example, volatile analysis), analytes may elute at relatively low oven temperatures while water and higher-boiling residues can linger. Periodic bake-off (high-temperature cleanup steps) is commonly used to restore column performance when water remains on the phase at low temperatures.</p><p>In summary, the biggest hesitation about water injections is rooted in legacy, coated column stories. With chemically bonded phases, the key considerations tend to be inlet expansion/backflash behavior, water retention on very polar phases, and routine maintenance practices like bake-out.</p><blockquote><h4><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/1571"><strong>Zebron ZB-WAX</strong><i><strong>PLUS</strong></i><strong> GC Columns</strong></a></h4><ul><li>100% aqueous stable, excellent for aqueous samples; bonded and solvent rinseable</li><li>Extremely inert for acidic compounds</li><li>Enhanced selectivity for low boiling solvents; high retention of alcohols and chlorinated solvents</li><li>Increased efficiency at 20&nbsp;°C</li></ul></blockquote>

Water in GC: Safe or Risky? Here’s What You Need to Know

<p><strong>🎤 Presenter:</strong> <strong>Paul-Albert Schneide </strong>(University of Copenhagen)</p><p>💾 <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/paper/32780"><strong>PDF presentation</strong></a></p><h3><strong>Abstract</strong></h3><p><strong>Tensor decomposition methods such as PARAFAC and PARAFAC2 have been proposed for resolving co-elutions, and extracting purified spectra in two-dimensional chromatography datasets. However, the application of these methods is usually restricted to local regions-of-interest (ROIs). Therefore, additional pre-processing steps, are required and processing multiple samples at once can be difficult due to retention time shifts (e.g., it is difficult to define a ROI that captures the same analyse signal in multiple samples).</strong></p><p>This work presents an application of fast, shift-invariant tensor decomposition, which was used for the decomposition of full-scale GCxGC-VUV datasets. The results show that chemical groups can be resolved, which are non-separable with conventional, template-based approaches, such as aliphates and olefines, Furthermore, the extracted peak areas are in good agreement with the quantitative results of the reference methods (e.g., bromine number for olefines).</p><h2><strong>Video Transcription</strong></h2><h3><strong>Background and Motivation</strong></h3><p>The project originated from a collaboration initiated by Alexandra Alvich from IFPEN, who approached Prof. Rasmus Bro’s research group at the University of Copenhagen for help analyzing a GC×GC-VUV dataset acquired during her PhD research. The work was then continued by Paul-Albert Schneider and Jesper Henri from the Technical University of Denmark.</p><p>The primary objective was to develop a simpler and less manually intensive approach for petrochemical group quantification while maintaining strong quantitative performance and spectral interpretability.</p><p>According to Schneider, the proposed method is based on two key principles:</p><ul><li>Simple implementation with a minimal number of tuning parameters</li><li>Accurate estimation of peak patterns, VUV spectra, and peak areas</li></ul><p>The workflow specifically targets group-level petrochemical analysis rather than individual compound identification.</p><h3><strong>Data Analysis Workflow</strong></h3><p>The presented workflow begins with a collection of GC×GC-VUV measurements. In this study, the researchers analyzed:</p><ul><li>14 gas oil samples</li><li>24 total measurements, including replicates</li><li>Samples processed using different treatment methods</li></ul><p>Initial preprocessing was performed using a dedicated plug-in module developed during Alexandra Alvich’s PhD work. The preprocessing included:</p><ul><li>Signal smoothing</li><li>Downsampling</li><li>Basic data conditioning</li></ul><p>The processed data were then submitted to the decomposition engine developed by the Copenhagen research group. The decomposition produced:</p><ul><li>Resolved VUV spectra</li><li>GC×GC chromatographic landscapes</li><li>Peak areas or peak volumes</li></ul><p>An in-house spectral library from IFPEN was subsequently used to verify that the extracted spectra corresponded to known petrochemical groups, enabling group-level quantitative analysis.</p><p>Importantly, the workflow currently requires only a single major tuning parameter: the number of components used in the decomposition model. The researchers also noted ongoing efforts to automate this selection step.</p><h3><strong>Comparison with Existing Template-Based Methods</strong></h3><p>The study benchmarked the new approach against Alexandra Alvich’s previously developed template-based quantification method.</p><p>In the template-based workflow:</p><ul><li>Elution regions are predefined using a grid structure</li><li>Peak intensities within those regions are summed</li><li>Quantitative estimates are obtained for specific petrochemical classes</li></ul><p>Although the template-based strategy demonstrated strong performance compared with other analytical techniques, Schneider highlighted several limitations:</p><ul><li>Sensitivity to retention time shifts</li><li>Manual adjustment of integration regions</li><li>Dependence on prior knowledge of coeluting compounds</li></ul><p>The new decomposition-based method was designed to reduce manual intervention and improve robustness against chromatographic variability.</p><h3><strong>Shift-Invariant Trilinear Decomposition</strong></h3><p>The proposed workflow is conceptually related to PARAFAC and multivariate curve resolution methods.</p><p>One important advantage of GC×GC-VUV data is the applicability of the Beer–Lambert law, which enables mathematically structured decomposition approaches.</p><p>The researchers evaluated two possible strategies:</p><ol><li>Decomposing each sample individually</li><li>Decomposing all samples simultaneously after concatenation into one large dataset</li></ol><p>The second strategy became the central focus of the work. Multiple samples were concatenated into a large matrix and factorized to extract shared chemical information across all measurements simultaneously.</p><p>Unlike many conventional GC×GC deconvolution pipelines, the workflow does not rely on a prior region-of-interest detection step. Instead, the entire dataset is decomposed directly.</p><h3><strong>Addressing Retention Time Shifts</strong></h3><p>A critical challenge for PARAFAC-type models is the assumption of strict trilinearity. In GC×GC datasets, however, second-dimension retention time shifts caused by temperature programming violate this assumption.</p><p>Schneider demonstrated how standard one-component PARAFAC models fail to properly model shifted peaks, leaving characteristic residual patterns. When fitting additional components, conventional models often allocate extra components to describing peak shifts instead of resolving true coeluting compounds.</p><p>The shift-invariant model solves this issue by explicitly accounting for chromatographic shifts. As a result:</p><ul><li>Large shifted peaks are modeled correctly</li><li>Residuals are minimized</li><li>Small coeluting peaks become resolvable</li></ul><p>The algorithm uses fast Fourier transform (FFT)-based operations internally to correct for chromatographic shifts efficiently.</p><p>According to the presentation, the approach is also significantly faster than PARAFAC2, which is commonly used for shifted datasets.</p><p>The researchers additionally described extensions of the model that can accommodate:</p><ul><li>Retention time shifts</li><li>Peak shape variations</li><li>Additional flexibility without losing uniqueness properties</li></ul><h3><strong>Quantitative Results</strong></h3><p>The team applied a seven-component model to the complete dataset containing 24 GC×GC-VUV measurements.</p><p>The decomposition extracted seven characteristic VUV spectra, which were compared against the IFPEN in-house spectral library. The extracted spectra matched known petrochemical group signatures very well.</p><p>The resolved components included:</p><ul><li>Two monoaromatic components</li><li>Two diaromatic components</li><li>Additional petrochemical group patterns</li></ul><p>For quantitative evaluation, chemically related components were grouped together.</p><h4><strong>Reproducibility</strong></h4><p>Replicate measurements demonstrated strong quantitative reproducibility:</p><ul><li>Relative standard deviations below 10%</li><li>Consistent peak area estimation across petrochemical groups</li></ul><h4><strong>Comparison with the Template-Based Approach</strong></h4><p>The decomposition workflow showed good agreement with the existing template-based quantification strategy, with monoaromatics representing the main discrepancy requiring further investigation.</p><p>Schneider explained that the differences were likely related to relative response factor scaling used in the template-based method but not yet implemented in the decomposition workflow at the time of the presentation.</p><h4><strong>Future Development</strong></h4><p>The researchers outlined several next steps for the project:</p><ul><li>Running models on individual samples to achieve higher resolution</li><li>Resolving sulfur-containing compounds</li><li>Extracting more sample-specific differences</li><li>Automating component number selection</li><li>Investigating deviations in monoaromatic quantification</li><li>Integrating the workflow into an open-source software project</li></ul><p>The team also expressed interest in future collaboration with other researchers working on related GC×GC data analysis workflows.</p><h3><strong>Conclusion</strong></h3><p>The presented shift-invariant trilinear decomposition workflow demonstrated promising performance for automated petrochemical group analysis in GC×GC-VUV datasets. By combining robust mathematical modeling with minimal manual intervention, the method offers a simplified alternative to traditional template-based approaches while maintaining strong quantitative agreement and spectral interpretability.</p><p>The work highlights the growing role of advanced multivariate data analysis strategies in comprehensive chromatography and demonstrates how shift-aware decomposition methods can significantly improve the analysis of highly complex petrochemical datasets.</p><blockquote><p><strong>This text has been automatically transcribed from a video presentation using AI technology. It may contain inaccuracies and is not guaranteed to be 100% correct.</strong></p></blockquote>

One-shot tensor decomposition of full-scale GC×GC-VUV datasets for resolving petrochemical groups (Paul-Albert Schneide, MDCW 2026)

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 11th May 2026? Check out new documents from the field of the gas phase, especially GC and GC/MS techniques!</strong></p><blockquote><p><span style="font-size:20px;">👉 </span><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library"><span style="font-size:20px;"><strong>SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT GCMS AND RELATED TECHNIQUES</strong></span></a></p></blockquote><blockquote><p><strong>👉 Need info about different analytical techniques?</strong> Peek into <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library"><strong>LabRulezLCMS</strong></a> or <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library"><strong>LabRulezICPMS</strong></a> libraries.</p></blockquote><p>This week we bring you application note by<strong> Shimadzu, </strong>poster by <strong>MDCW / William &amp; Mary</strong> and brochure by <strong>Thermo Fisher Scientific!</strong></p><h3><strong>1. MDCW / William &amp; Mary: Optimizing Solvent Selection and Data Reduction Workflows for GC×GC Fire Debris Analysis</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/P_14_O_Brien_63304669ee.pdf"><strong>Full PDF for download</strong></a></li></ul><section><div><div><div><div><div><div><h5><strong>What are Ignitable Liquid Residues (ILRs)?&nbsp;</strong></h5><ul><li>Chemical remains of ignitable liquids (IL) (e.g., gasoline or diesel) that did not fully burn during a fire&nbsp;</li><li>ILRs are usually petroleum-based products and contain complex mixtures of volatile chemicals, like hydrocarbons&nbsp;</li></ul><h5><strong>Forensic Analysis of ILRs&nbsp;</strong></h5><ul><li>Collection of porous materials like wood from the fire’s point of origin&nbsp;</li><li>Must be stored in airtight containers to prevent volatile ILR from evaporation&nbsp;</li><li>Passive headspace extraction onto activate charcoal strips (ACS) is used to extract ILRs from debris, and dichloromethane (DCM) is used to extracts ILRs from charcoal strips&nbsp;</li><li>Emerging is the use of two-dimensional gas chromatography – time of fight - mass spectrometry (GC×GC-TOFMS), with higher separation and resolution</li><li>Resulting chromatograms presents a pattern of peaks which can be used to identified specific type of accelerant used&nbsp;</li></ul><h5><strong>Chemometrics&nbsp;</strong></h5><ul><li>The discipline that focuses on the application of statistical and mathematical methods to analyze chemical data and extract meaningful information (Bovens, 2019)&nbsp;</li><li>Helps make sense of large datasets from analytical instruments, find pattens, and classify samples</li></ul><h4><strong>Methods</strong></h4><h5><strong>Analytical Instrumentation&nbsp;</strong></h5><ul><li>LECO corporation <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/1097"><strong>BTX4D GC×GC-TOFMS</strong></a> with <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/1289"><strong>Paradigm Shift reverse fill-flush (RFF) flow modulator</strong></a></li></ul><h5><strong>Software&nbsp;</strong></h5><ul><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/1873"><strong>ChromaTOF Sync 2D</strong></a> (LECO corporation)&nbsp;</li><li>R Statistical Software</li></ul><h4><strong>Conclusions</strong></h4><p>This study demonstrated that the use of chemometrics can be integrated into a data processing workflow to better understand data sets and create a streamlined process. Using UMAP, patterns identified that were not originally seen in PCA lead to the preferred solvents of ILR extraction being hexane and methanol. Since UMAP allowed visualization of local and global structures, groupings of gasoline samples allowed for better analysis of solvent effect.</p><h3><strong>2. Shimadzu: Multiresidue Pesticides Analysis in Solvent Extract of Annatto (Natural Color Additive) Using </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMS-TQ8050+NX"><strong>GCMSTQ8050 NX</strong></a></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_06_sip_gc_043_en_95576a9ac4.pdf"><strong>Full PDF for download</strong></a></li></ul><h5><strong>User Benefits</strong></h5><ul><li>&nbsp;Accurate and reproducible trace level quantitation of pesticides in highly pigmented complex matrix using Ultra-fast GCMSTQ8050 NX and QuEChERS extraction</li><li>Single-laboratory partial validated method for LOQ determination meeting regulatory guidelines</li><li>Ease of instrumental method optimization using GCMS Smart Pesticides Database Ver.2 from Shimadzu Corporation</li></ul><p>Annatto is an orange-red condiment and food colorant derived from the seeds of the achiote tree (Bixa Orellana) (Fig. 1). It is often used to impart a yellow to red-orange color to foods, but sometimes also for its flavor and aroma. Similar effects can be obtained by extracting some of the color and flavor principles from the seeds, which are then added to the food. Annatto and its extracts are now widely used in an artisanal or industrial scale as a coloring agent in many processed food products, such as cheeses, butter, baked goods, potatoes, snack foods, breakfast cereals, smoked fish etc. In these uses, Annatto is a natural alternative to synthetic food coloring compounds.&nbsp;</p><p>Owing to its large culinary uses and other diverse applications, use of chemical pesticides for its production in large quantities is imperative. Dye extraction process may result in concentration of pesticides and in turn contribute to adverse impact on human health when incorporated in various preparations. Hence quantitation of residual pesticides in Annatto extract becomes very important. As the oleoresin is a complex matrix, it is required to develop a rugged, sensitive and efficient method for extraction of residual pesticide and its analysis.&nbsp;</p><p>This study reports a highly sensitive method for simultaneous quantification of multiple pesticides in highly pigmented complex matrix of Annatto using modified QuEChERS[1] with triple quadrupole gas chromatography (GC-MS/MS) system.</p><h4><strong>Materials and Methods</strong></h4><p>For this study, customized reference standard mixture of most commonly observed pesticides in Annatto seeds was procured from Restek Corporation.</p><p>The calibration standards were analyzed from 0.5 to 1000 μg/L. Linearity was plotted by external standard method and using weighted regression of 1/C2. Sample was spiked at 3 levels i.e., 10, 25 and 100 μg/kg. Recovery samples were prepared in 6 replicates at each level. <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMS-TQ8050+NX"><strong>GCMS-TQ8050 NX</strong></a> (Fig. 2), manufactured by Shimadzu Corporation Japan, was used for quantitation. LabSolutions InsightTM was used for data processing, which helped in evaluating validation parameters with ease.</p><h4><strong>Conclusion</strong></h4><p>This study shows that the modified QuEChERS method combined with GC-MS/MS system is a reliable and efficient tool to quantify residual pesticides in Annatto extract sample. Although Annatto extract is a highly pigmented complex matrix, the modified QuEChERS method significantly reduces interference. Also, extremely sensitive Shimadzu GC-MS/MS allows trace level detection even after multifold dilution of sample. This helps in reducing contamination and enhancing ruggednessresulting in reproducible detection of analytes.</p><h3><strong>3. Thermo Fisher Scientific: Sentinel PRO 710 environmental mass spectrometer Precise real time gas analyzer for toxic volatile organic compounds</strong></h3><ul><li>Product specification</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/sentinel_pro_710_spec_sheet_en_886523bfc2.pdf"><strong>Full PDF for download</strong></a></li></ul><p>The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=3&amp;search=Sentinel+PRO"><strong>Thermo Scientific™ Sentinel PRO Environmental Mass Spectrometer </strong></a>is a highly reliable and versatile gas analyzer ideal for reporting the presence of toxic VOCs from fugitive emissions in industrial settings to ensure worker safety.</p><h4><strong>Fugitive emissions of toxic VOCs&nbsp;</strong></h4><p>Wherever there is potential danger for fugitive emissions of toxic organic vapors from a chemical production unit, regulating authorities often require plants to keep records of ambient vapor concentrations to protect workers from exposure. Various forms of capture include evacuated vessels, organic vapor monitors, or purge and trap devices, all of which require samples to be sent for analysis. Alternatively, electrochemical sensors or open path FT-IR spectroscopy can provide more immediate results. However, none of these technologies are capable of providing the spatial and temporal resolution required to qualify as actionable information.&nbsp;</p><h4><strong>Analytical platform&nbsp;</strong></h4><p>The primary feature of the Sentinel PRO mass spectrometer is the magnetic sector analyzer. This field-proven technology has demonstrated the strongest performance for industrial on-line gas analysis. Magnetic sector technology offers precision, accuracy, long intervals between calibrations. The new touchscreen interface further enhances usability, providing intuitive in-person operation, simplified maintenance, and real-time data viewing. Multi-role user permissions ensure security and control allowing operators to customize settings based on their specific needs.&nbsp;</p><h4><strong>Comprehensive data collection&nbsp;</strong></h4><p>With speed and precision, the Sentinel PRO analyzer monitors all the critical areas for short-term exposure levels of toxic VOCs, and also provides accurate and time-weighted average exposure data. With a high number of sample points available, many can be located close to potential leak points such as valve stems, etc., enabling leak detection and correction before any toxic hazard is created.&nbsp;</p><h4><strong>Membrane inlet mass spectrometry&nbsp;</strong></h4><p>The analyzer is fitted with a membrane inlet to reduce the pressure of the sample air from atmospheric to the working pressure of the enclosed ion source. This allows a method of sample introduction that greatly enhances the system’s sensitivity to VOCs. Since the membrane is more permeable to VOCs than to major air gases, it provides enrichment by several orders of magnitude, enabling detection as low as 5 ppb (species dependent) permits easy membrane replacement during annual routine maintenance to minimize downtime and increase productivity.</p></div></div></div></div></div></div></section>

News from LabRulezGCMS Library - Week 20, 2026

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Phenomenex is a global technology leader committed to developing novel analytical chemistry solutions that solve the separation and purification challenges of researchers in industrial, government and academic laboratories.

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Mestrelab Mnova Gears – Chrom Best Method software

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<h3><strong>Mnova Gears | Real-Time &amp; Batch processes</strong></h3><h4><strong>Automation Workflows for All Your Analytical Data Processes</strong></h4><p>Are you tired of the monotony of routine data processing? <strong>Mnova Gears</strong> (also known as <strong>Mgears</strong>) is here to free up your time for innovation and more engaging tasks. This comprehensive software suite, designed for building <strong>automation workflows</strong>, caters to your analytical data needs, spanning <strong>NMR</strong>, <strong>LC/GC-MS</strong>, and <strong>more</strong>. Simply set your analysis samples and SOPs, launch the process, and let Mnova Gears handle the rest. From data retrieval to processing and analysis, Mnova Gears effortlessly applies the methods and formulas you provide, presenting the results in comprehensive reports.</p><p>Experience the flexibility, seamless integration with your existing architecture, and the customizable nature of Mnova Gears. Like Mnova, it remains <strong>vendor-neutral</strong>, adapting to your unique requirements. Elevate your analytical data processes—automate with Mnova Gears!</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_Gears_Design_your_data_workflows_and_let_Mgears_do_the_rest_5771003702.jpg" alt="Mestrelab Research: Mnova Gears - Design your data workflows and let Mgears do the rest!"></p><blockquote><h4><a target="_blank" rel="noopener noreferrer" href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwsl4"><strong>Visit Mestrelab Research Mnova Gears product page to learn more!</strong></a></h4></blockquote><h4><strong>What’s new in Mnova Gears 2.5?</strong></h4><p><strong>Mnova Gears 2.5 has been released with Mnova 15 introducing a range of new capabilities:</strong></p><ul><li>New file copy option that copies the input files to the output folder without the need to open, process, or analyze them.</li><li>Ability to add chromatogram blind regions.</li><li>Improved data selection and auto-detection.</li><li>Capability to manage input data organized in multiple subfolders and generate sorted reports for each subfolder.</li><li>Heat map data visualization.</li><li>And other improvements that you can check in the complete changelog.</li></ul><p><strong>Upgrade to Mgears 2.5 now to explore these features and to unlock the full potential of data automation.</strong></p><p>Also be sure you check our newest Mgears brick designed for <a target="_blank" rel="noopener noreferrer" href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwskt"><strong>Affinity Selection Mass Spectrometry</strong></a> analyses.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_Gears_Increase_your_efficiency_using_automated_analysis_workflows_c9d3fb13e6.jpg" alt="Mestrelab Research: Mnova Gears - Increase your efficiency using automated analysis workflows!"></p><h3><strong>Mnova Gears products and how they relate to one another!</strong></h3><h4><a target="_blank" rel="noopener noreferrer" href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwsl4"><strong>Mnova Gears</strong></a></h4><ul><li>Automation of multiple sample analysis</li><li>Batch and real time mode to generate documents for analysis</li></ul><h4><a target="_blank" rel="noopener noreferrer" href="http://www2.mestrelab.com/l/271522/2020-10-22/25htxg"><strong>Mnova MyGears</strong></a></h4><ul><li>Automation of single sample analysis</li><li>Automation workflows on an open Mnova document</li></ul><h4><a target="_blank" rel="noopener noreferrer" href="http://www2.mestrelab.com/l/271522/2024-04-10/3p2gsd"><strong>Mnova Gears Bricks</strong></a></h4><ul><li>Build automation workflows using the following Gears bricks</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_Gears_1_b99a72ab8c.jpg" alt="Mestrelab Research: Mnova Gears products and how they relate to one another."></p><blockquote><h4><strong>Want to run a 45-day FREE trial?</strong></h4><h4><a target="_blank" rel="noopener noreferrer" href="http://www2.mestrelab.com/l/271522/2024-04-10/3p2gsh"><strong>CONTACT AN EXPERT</strong></a></h4></blockquote><h3><strong>Intuitive 5-Step workflow!</strong></h3><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_Gears_Intuitive_5_Step_workflow_9191e59a96.jpg" alt="Mestrelab Research: Mnova Gears - Intuitive 5-Step workflow."></p><h4><strong>Mnova Gears Benefits</strong></h4><ul><li><strong>Automate</strong> routine <strong>processes and workflows</strong>, saving valuable specialist time.</li><li>Create and manage <strong>end-to-end workflows</strong> seamlessly within a single tool.</li><li>Streamline <strong>multiple analytical workflows</strong> on a common, user-friendly platform.</li><li><strong>Customize workflows</strong> by selecting components tailored to specific needs.</li><li>Enjoy <strong>flexibility and configurability</strong>, allowing seamless integration with existing infrastructure.</li><li>Collaborate with <strong>different systems in an unified environment</strong> due to vendor independence.</li><li>Leverage the familiarity with the <strong>Mnova interface</strong> to deploy and adopt <strong>automation</strong> solutions by your team <strong>without an extensive learning curve</strong>.</li><li>Benefit from <strong>expedited product support and development</strong>, consolidating all your automation analyses in one software suite.</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_Gears_Mnova_Gears_Benefits_3186347cb7.jpg" alt="Mestrelab Research: Mnova Gears - Mnova Gears Benefits"></p><h4><strong>Mnova Gears Features</strong></h4><h5><strong>Powerful Automation Capabilities for Comprehensive Data Tasks</strong></h5><ul><li>A user-friendly platform equipped with all essential controls for customizing data processes, covering input data, processing and analysis methods, design, and output generation.</li><li>A wide array of default features and options is available to maximize adaptation to customer needs.</li><li>Acceptance of templates and scripts for further customization; you can even construct your own automation bricks using scripting.</li><li>Details of your customization are stored in a settings file, easily shareable and importable.</li></ul><h5><strong>Automatic Reporting and Archiving</strong></h5><ul><li>Diverse output formats, including CSV, PDF, HTML, JSON, and Mnova formats.</li><li>Seamless adaptation to data organization standards by specifying requirements for correct data archiving (in a folder, database, ELN, etc.).</li><li>Easy workflows to automatically update historic data to new standards, ensuring consistency across years and sites.</li><li>Continuous support and updates: Contact the support team for specific import/export format requests.</li></ul><h5><strong>A User-Friendly Result Viewer with Graphical Dashboards for Rapid and Easy Data Review</strong></h5><ul><li>Effortless exploration of results with the Mgears Results Viewer, featuring graphical dashboards.</li><li>At-a-glance and by-exception reviews for quick and effective data analysis.</li><li>Smooth navigation through sample lists or well plates, facilitating the review of data and analyzed spectra.</li><li>Identification of samples not meeting specifications using graphics and warning flags, saving time on extensive scrutiny.</li><li>Swift recalculations and result updates.</li></ul><h4><strong>Multi-Technique and Multi-Application Analytical Workflows</strong></h4><ul><li>Multiple techniques supported: NMR, LC-MS, GC-MS, Chromatography, etc.</li><li>Mnova Gears has already proven its prowess with a broad range of applications spanning from discovery, R&amp;D, to manufacturing and quality control.</li><li>Available applications include structure verification, purity determination, mixture analysis, chemical reaction optimization, and affinity selection mass spectrometry analysis. Explore the <a target="_blank" rel="noopener noreferrer" href="http://www2.mestrelab.com/l/271522/2024-04-10/3p2gsd"><strong>full list of applications</strong></a> for comprehensive coverage.</li></ul><h3><strong>Markets</strong></h3><h5><strong>Academic, Government &amp; Industrial</strong></h5><h4><strong>PRACTICAL APPLICATIONS</strong></h4><ul><li>Quality Control (NMR, Mass Spectrometry, etc)</li><li>Natural Product Dereplication by NMR</li><li>Reaction Monitoring by NMR</li><li>Quantitative NMR</li><li>Targeted mixtures analysis by NMR</li><li>Multi-technique reporting</li><li>Protein-ligand Interaction</li><li>Product ID confirmation</li><li>Structure verification</li><li>DNA Profiling by LCMS</li><li>Ligand-based drug screenings</li><li>Reaction Optimization (HTE)</li><li>Determination of solubility, lipophilicity</li><li>System Suitability testing (NMR, LCMS)</li><li>Compound separation and purification workflows</li></ul>

Mestrelab Mnova Gears – Fraction Analysis software

The tool will evaluate the number and size of peaks present in each fraction, match and assign your target peak, calculate its purity, then score and report the results automatically.

<h3><strong>Automated evaluation of collected elution fractions for decision making</strong></h3>
<p>To pool or not to pool? This may be a tricky question when more than one fraction has been collected for your sample during preparative chromatography.</p>
<p><strong>Fraction Analysis</strong> will help you answer it quickly by <strong>automating the analysis of fractions</strong> and suggesting the most appropriate action to take. The tool will evaluate the <strong>number and size of peaks</strong> present in each fraction, match and <strong>assign</strong> your <strong>target peak</strong>, <strong>calculate its purity</strong>, then score and <strong>report the results automatically</strong>. After Fraction Analysis, you will be able to quickly review the results dashboard and pass the selected fraction to downstream quality control processes.</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_Gears_Fraction_Analysis_software_Improve_your_chromatography_outcome_by_taking_informed_decisions_on_pooling_b5ede04d20.jpg" alt="Mestrelab Research: Mnova Gears - Fraction Analysis software: Improve your chromatography outcome by taking informed decisions on pooling, or otherwise, the eluate fractions!"/></p>
<blockquote>
<h3><a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwskm"><strong>Visit MestreLab Research Mnova Gears – Fraction Analysis product page to learn more!</strong></a></h3>
</blockquote>
<h3><strong>Fraction Analysis Benefits</strong></h3>
<ul>
<li>Huge <strong>time savings on spectral data analysis</strong> and preparation of <strong>professional-looking reports</strong> with the results</li>
<li><strong>Reduce the risk of pooling</strong> a pure eluate fraction with a poor-quality one</li>
<li>Bring <strong>insight into the results</strong> and decide whether to <strong>stick to the suggested action or manually override</strong> it</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Best_Method_software_2_8cff8a724b.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Fraction Analysis software."/></p>
<h3><strong>Fraction Analysis Features</strong></h3>
<ul>
<li><strong>Automated data ingestion, processing, analysis, and report generation</strong></li>
<li><strong>Powerful scoring</strong> based on peak number, size, and target mass purity</li>
<li><strong>Flexible analysis</strong> options</li>
<li><strong>Color coded</strong> dashboards and tables with analysis <strong>results</strong></li>
<li><strong>Automatic</strong>, data-driven <strong>suggestion for</strong> subsequent <strong>action</strong> (to keep and QC, or dispose of or review the elution fraction)</li>
<li><strong>Possibility to override</strong> the automatically generated results</li>
<li>Summary <strong>CSV output</strong> with results that can be used as input files for the next-stage analysis</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_Gears_Fraction_Analysis_software_1_d59b34f8a9.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears - Fraction Analysis software."/></p>
<h3><strong>Purification Workflow</strong></h3>
<h4><strong>More Automation</strong></h4>
<p>Looking for an enterprise-level solution for improving your purification and data management procedures? Check the <a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwskj"><strong>Best Method</strong></a> and <a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwskq"><strong>Quality Control</strong></a> bricks that also run in full automation, and learn more about our automated databasing solution with Mgears. You have the complete flexibility to combine and adapt these solutions to your standard procedures to reap even more benefits for your organization.</p>
<p><a href="http://www2.mestrelab.com/l/271522/2024-04-10/3p2gsh"><strong>Contact us</strong></a> for more information.</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Best_Method_software_4_f25f63daa7.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Fraction Analysis software."/></p>
<h3><strong>Markets</strong></h3>
<p>Academic, Government &amp; Industrial</p>
<h4><strong>Who should be using Fraction Analysis?</strong></h4>
<p>Organic chemists, analysts, QC experts, and researchers using quantitative chromatographic methods for quality control, concentration/purity determination, or monitoring/optimization of reactions in one of the following markets and applications:</p>
<ul>
<li>Pharmaceutical/Drug development industry</li>
<li>Food &amp; Beverage industries</li>
<li>Personal care and Cosmetics</li>
<li>Fine chemical synthesis industries</li>
<li>Polymer industries</li>
<li>Academic research laboratories</li>
<li>Contract Research Organizations (CROs) offering purification services</li>
<li>Compound purification for subsequent use in studies or commercialization</li>
<li>Isolation of unknown impurities in finished products, natural products, or in the environment for structural disclosure, study, etc.</li>
<li>Chiral separation to remove unwanted enantiomers obtained during organic synthesis</li>
</ul>


Mestrelab Mnova Gears – Chrom QC software

This automation tool will run end-to-end QC workflows for you and deliver decision-enabling reports with all the results you’ll need.

<h3><strong>Automated workflow for high throughput quality control using LC/GC-MS</strong></h3>
<p>Compound quality control can be challenging and time consuming when manual input for processing or result interpretation is needed. If you are an organic chemist, medicinal chemist, formulation scientist, or a quality specialist and want to analyze your compound libraries to assert compound identity and assess purity, Chrom QC is your best ally. This automation tool will run end-to-end QC workflows for you and deliver decision-enabling reports with all the results you’ll need.</p>
<p><strong>Chrom QC</strong> runs on the Gears automation engine, which means that <strong>any LC/GC-MS format can be handled</strong> independently from the instrument software packages. <strong>Data is automatically retrieved</strong> from your directories (in batches or real time), matched to the corresponding molecular structures, formulae, masses, etc., and <strong>analyzed</strong> to <strong>confirm compound identity</strong> and <strong>determine purities</strong>. Custom csv, html, mnova, and PDF <strong>reports</strong> can also be <strong>automatically generated</strong>, and results can be sent directly to your database! Even better, all of this can be achieved with only minimal setup effort!</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_QC_software_All_your_purity_analyses_in_a_single_software_package_ff88cd29f6.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Chrom QC software: All your purity analyses in a single software package!"/></p>
<blockquote>
<h3><a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwskq"><strong>Visit MestreLab Research Mnova Gears – Chrom QC product page to learn more!</strong></a></h3>
</blockquote>
<h3><strong>Chrom QC Benefits</strong></h3>
<ul>
<li><strong>Quality control all your compounds using one software package</strong> that supports all the major proprietary LC-MS data formats – make your quality control independent of the devices used!</li>
<li>Streamline your lot and batch release programs by <strong>automating data processing</strong>, <strong>analysis</strong>, and <strong>report generation</strong></li>
<li>High-quality data in a timely manner to <strong>enhance your lab productivity</strong></li>
<li>Effective <strong>result visualization</strong> with possible <strong>manual review</strong></li>
<li><strong>Save your compound results in your Mnova databases on-the-fly</strong></li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Best_Method_software_2_8cff8a724b.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Chrom QC software."/></p>
<h3><strong>Chrom QC Features</strong></h3>
<ul>
<li><strong>Support to the majority of</strong> <a href="http://www2.mestrelab.com/l/271522/2024-04-10/3p2gs6"><strong>LC/GC-MS data formats</strong></a></li>
<li><strong>Automatic detection and matching of input data</strong> files with provided information</li>
<li><strong>Flexible peak identification</strong> methods using molecular structures, formulae and masses, or peak size</li>
<li>Possible <strong>extraction of multiple traces</strong> for purity and concentration calculations</li>
<li><strong>Automated reporting with customization</strong> options and use of design templates (html, mnova, PDF, csv)</li>
<li><strong>Color-coded plate view</strong> to enable review-by-exception of the results</li>
<li><strong>Manual peak selection</strong> tool for result correction</li>
<li><strong>Automatic result archiving and databasing</strong></li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_QC_software_d27c9333ee.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Chrom QC software."/></p>
<h3><strong>Purification Workflow</strong></h3>
<h4><strong>More Automation</strong></h4>
<p>Looking for an enterprise-level solution for improving your purification and data management procedures? Check the <a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwskj"><strong>Best Method</strong></a> and <a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwskm"><strong>Fraction Analysis</strong></a> bricks that also run in full automation, and learn more about our automated databasing solution with Mgears. You have the complete flexibility to combine and adapt these solutions to your standard procedures to reap even more benefits for your organization.</p>
<p><a href="http://www2.mestrelab.com/l/271522/2024-04-10/3p2gsh"><strong>Contact us</strong></a> for more information.</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Best_Method_software_4_f25f63daa7.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Chrom QC software."/></p>
<h3><strong>Markets</strong></h3>
<p>Academic, Government &amp; Industrial</p>
<h4><strong>Who should be using Chrom QC?</strong></h4>
<p>Organic chemists, analysts, QC experts, and researchers using quantitative chromatographic methods for quality control, concentration/purity determination, or monitoring/optimization of reactions in one of the following markets and applications:</p>
<ul>
<li>Pharmaceutical/Drug development industry</li>
<li>Food &amp; Beverage industries</li>
<li>Personal care and Cosmetics</li>
<li>Fine chemical synthesis industries</li>
<li>Polymer industries</li>
<li>Academic research laboratories</li>
<li>Contract Research Organizations (CROs)</li>
<li>Quality control of synthesized or acquired compounds prior to registration</li>
<li>Quality control of compound collections prior to use in biological assays</li>
<li>Quality control of finished compounds prior release to the market (drugs, food additives, preservatives, etc.)</li>
<li>Quality control for formulation optimization and definition of storage recommendations</li>
</ul>


Mestrelab Mnova Gears – Affinity Screen software

Automated software tool for processing data from affinity selection mass spectrometry assays.

<h3><strong>Automated solution for affinity selection mass spectrometry data processing, interpretation, and hit identification</strong></h3>
<p><strong>Automated software tool for processing data from affinity selection mass spectrometry assays</strong>, where large libraries of compounds are tested against a target protein or other macromolecules (DNAs/RNAs) using a multiplexed approach.</p>
<p>The Affinity Screen software <strong>sorts input data</strong> files, <strong>processes the data</strong>, and <strong>compares the results</strong> from “free” and “bound” states to determine whether a molecule binds to a target or not. It <strong>generates human-readable reports</strong> where hits can be quickly identified and reviewed by experts to confirm positive result.</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Affinity_Screen_software_Analyze_up_to_1_M_compounds_in_a_single_click_ee4ab26bc5.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Affinity Screen software - Analyze up to 1M compounds in a single click!"/></p>
<blockquote>
<h3><a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwskt"><strong>Visit MestreLab Research Mnova Gears – Affinity Screen product page to learn more!</strong></a></h3>
</blockquote>
<h3><strong>Affinity Screen Benefits</strong></h3>
<ul>
<li><strong>Analyze affinity selection MS data from any LCMS instrument</strong>, regardless of the format</li>
<li><strong>Customize and streamline the analysis</strong> process from data pick up to results reporting and archiving</li>
<li><strong>Empower less experienced users</strong> to independently perform affinity selection MS assays and obtain results</li>
<li><strong>Minimize errors and enhance efficiency</strong> by reducing manual input</li>
<li><strong>Accelerate lead discovery</strong> by screening up to 1M compounds with a single click</li>
<li>Maintain <strong>control over data quality</strong> by setting controls and flags for result assessment</li>
<li><strong>Save time on routine and irrelevant data analysis</strong>, enabling a focus on innovation and decision-making</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Best_Method_software_2_8cff8a724b.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Affinity Screen software."/></p>
<h3><strong>Affinity Screen Features</strong></h3>
<ul>
<li><strong>Customizable configuration</strong> for picking up and sorting hundreds of datasets containing data for target-free, +target, and -target samples for each compound mixture with a single click</li>
<li>Flexibility to <strong>define criteria for peak detection and hit scoring</strong></li>
<li>Ability to <strong>review and interact with results</strong>, revise, and recalculate as needed</li>
<li><strong>Traffic light system</strong> indicating the presence or absence of hits in a well</li>
<li><strong>Detailed results for each hit</strong> displayed on a separate page with stacked EICs (Extracted Ion Chromatograms)</li>
<li>Generation of multiple and <strong>customizable outputs</strong>, <strong>automatically archived</strong> (reports can be generated in the user’s desired format, filtering data by target, compound, hit score, etc.)</li>
<li><strong>Results warnings and commenting</strong></li>
<li><strong>Flexible setup</strong> and <strong>robust integration</strong> capability with other laboratory systems</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Affinity_Screen_software_1_9a42987909.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Affinity Screen software."/></p>
<h3><strong>Markets</strong></h3>
<p>Academic, Government &amp; Industrial</p>
<h4><strong>Who should be using Affinity Screen?</strong></h4>
<ul>
<li>Drug discovery laboratories</li>
<li>Natural product research</li>
<li>Food and beverage industries</li>
<li>Personal care and cosmetics</li>
<li>Fine chemical synthesis industries</li>
<li>Polymer industries</li>
<li>Research laboratories</li>
<li>Contract Research Organizations (CROs) and other research service providers</li>
<li>Compound library screening for hit identification and lead discovery</li>
<li>Screening natural compounds, polymer-based biomaterials, food additives, etc., to identify their binding to a target protein</li>
</ul>


SciY Mnova Gears – Chrom Reaction Optimization software

With this new  Automated Software Solution for Chemical Reaction Optimization from Mnova Gears, determining the ideal reaction conditions becomes an easy, hassle-free, and quick task.

<h3><strong>Automated Software Solution for Chemical Reaction Optimization</strong></h3><p>With this new <strong>Automated Software Solution for Chemical Reaction Optimization</strong> from Mnova Gears, <strong>determining the ideal reaction conditions</strong> becomes an easy, hassle-free, and quick task. Chrom Reaction Optimization allows you to <strong>track</strong> a defined set of chemicals across <strong>multiple parallel reactions</strong> to compare their levels and <strong>conclude on the best experimental conditions</strong> to employ.</p><p>Set up your workflow from data pick-up to results drop-off, and scale it up as needed. <strong>Results</strong> are matched to the designed experimental points and are delivered <strong>in many formats</strong> including <strong>graphical visuals</strong> to enable quick and informed decision making.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Reaction_Optimization_software_Automate_data_processes_to_quickly_find_the_safest_most_efficient_c5ed26927d.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Chrom Reaction Optimization software: Automate data processes to quickly find the safest, most efficient, cost-effective synthetic schemes for your reactions."></p><blockquote><h3><a target="_blank" rel="noopener noreferrer" href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwsl1"><strong>Visit Mnova Gears – Chrom Reaction Optimization product page to learn more!</strong></a></h3></blockquote><h3><strong>Chrom Reaction Optimization Highlights</strong></h3><ul><li>Seamless <strong>handling of large chromatography datasets</strong> removing bottleneck related to high throughput experimentation approaches</li><li><strong>Robust and repetitive data management workflows</strong> that will replace the tedious manual processing required for each sample</li><li>Huge <strong>time saving</strong> by enabling review-by-exception strategy</li><li><strong>Control over results quality</strong> and easy detection and correction of errors that may occur during processing and analysis</li><li>Quick and <strong>confident decision making</strong> based on global and <strong>graphical reports</strong> with the analysis results</li><li><strong>Structured analytical data reporting and archiving</strong> to comply with standards</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Reaction_Optimization_software_features_a3c019c8e9.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Chrom Reaction Optimization software features."></p><h3><strong>Chrom Reaction Optimization Features</strong></h3><h4><strong>Fully customizable and reusable analysis methods</strong></h4><h5><strong>Reaction optimization input, data processing, analysis, reporting and results archiving is fully customizable to fit your needs.</strong></h5><p>Reaction optimization <strong>runs with the Mnova Gears</strong> platform and therefore benefits from the <strong>huge flexibility</strong> in input configuration which allows you to <strong>adapt analysis</strong> to your own data organization and formats. Input can come from disk directories or from the instrument in real time acquisition, and can be organized in many different ways. Mgears can be set to recognize and pick up the data for the analysis.</p><h5><strong>On the other hand, analysis options can be customized:</strong></h5><ul><li>Components to track/ignore</li><li>Compound matching options using structure or retention times</li><li>Analysis thresholds and controls, etc</li></ul><p>All analysis options can be saved, shared, and re-used in the future which allows huge time savings and robustness in the process.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Reaction_Optimization_software_Fully_customizable_and_reusable_analysis_methods_ad6b3b966c.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Chrom Reaction Optimization software: Fully customizable and reusable analysis methods."></p><h4><strong>Flag system for warnings about non-conformances</strong></h4><p>Analysis criteria can be defined by experts and colored <strong>flags configured to get warnings</strong> when sample analysis does not fulfill the specified requirements. For instance, a sample can be flagged when no peaks are detected, when component peaks overlap, and/or when RT variation exceeds an acceptable threshold.</p><p>Detecting these non-conformances is crucial to keep control over results quality. You can <strong>review the flagged sample in the Result Viewer</strong> to <strong>investigate</strong> the problem, easily <strong>correct</strong> peak assignments if needed, and <strong>re-analyze</strong> samples to <strong>update the results</strong>.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Reaction_Optimization_software_Flag_system_for_warnings_about_non_conformances_60517716c1.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Chrom Reaction Optimization software: Flag system for warnings about non-conformances."></p><h4><strong>Graphical summary of results and automatic global reports</strong></h4><p>Chrom Reaction Optimization <strong>simplifies decision making</strong> by generating <strong>global and graphical reports</strong> with the analysis results. Reports are generated in <strong>multiple formats</strong>, including a dynamic html format that allows data sorting (increasing or decreasing order) and export to new reports.</p><p><strong>Quantities</strong> of reaction starting materials, products, and other declared compounds are <strong>graphically represented</strong> in charts making it easier to <strong>decide on the best reaction conditions at a glance</strong>!</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Reaction_Optimization_software_Graphical_summary_of_results_and_automatic_global_reports_c5976ac1f6.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Chrom Reaction Optimization software: Graphical summary of results and automatic global reports."></p><h3><strong>Markets</strong></h3><p>Academic, Government &amp; Industrial</p><h4><strong>Who should be using Chrom Reaction Optimization?</strong></h4><p>This Automated Software Solution for Chemical Reaction Optimization is suitable for all Organic, medicinal, and process chemists, in the following market fields:</p><ul><li>(bio)Pharmaceutical / Drug development and manufacturing</li><li>Food &amp; Bev industries / Synthesis of additives, flavors, etc.</li><li>Personal care and Cosmetics industry / Synthesis of preservatives, fragrances, emulsifiers, etc.</li><li>Agrochemical industry/ Synthesis of herbicides, insecticides, etc.</li><li>Polymers industry / Synthesis of new polymers</li><li>Other fine chemicals industries</li></ul>

Wasson GC DHA Hydrocarbon Expert software

DHA analysis easy and simple. Efficient analysis is now even more efficient. Hydrocarbon Expert software.

<p><strong>Wasson-ECE Dragon DHA is a fast, easy to use application for the detailed hydrocarbon analysis of petroleum products by high efficiency gas chromatography. Dragon DHA uses a convenient, graphical interface to provide a one-screen display for visually observing the chromatogram and manipulating the data calculations in order to obtain the optimum results for analysis and data presentation.</strong></p>
<h3><strong>Dragon DHA Includes:</strong></h3>
<ul>
<li><p>Quick database creation.</p>
</li>
<li><p>Fast peak identification and results processing.</p>
</li>
<li><p>“Unknown” tab lists unidentified peaks in order of concentration.</p>
</li>
<li><p>“Unknown indexer” takes the user directly to the unknown peak for identification.</p>
</li>
<li><p>Unique dashboard feature continuously presents the user with all calculated results and instantly recalculates when changes are made.</p>
</li>
<li><p>Hydrocarbon group-type filtering.</p>
</li>
<li><p>Full preview and printing of reports.</p>
</li>
<li><p>Results are bound with chromatographic data for instant retrieval and archiving. </p>
</li>
<li><p>Original files and data are never affected (CFR Part 11/ISO 17025).</p>
</li>
<li><p>Result files are saved as netCDF (.AIA) format files and can be accessed by any third-party application that supports reading .AIA file format.</p>
</li>
<li><p>Result files work as fully functional reference databases.</p>
</li>
<li><p>Full reports are stored with results for easy retrieval without reprocessing.</p>
</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Altium_International_Wasson_Obrazek_1_Diagram_casti_DHA_chromatogramu_s_identifikovanymi_a_neidentifikovanymi_piky_b50386d9b9.jpg" alt="Wasson: Diagram of the part of the DHA chromatogram with identified and unidentified peaks. Hydrocarbon Expert greatly simplifies the identification of components by comparing the measured chromatogram with a reference."/></p>
<h3><strong>Wasson-ECE Dragon DHA Software</strong></h3>
<p>Wasson-ECE Instrumentation Dragon DHA software uses integrated chromatographic data from commercial GC data systems, i.e. <strong>ChromPerfect</strong>, <strong>EZ Chrome</strong>, <strong>ChemStation</strong>. In fact, any GC data system capable of AIA (ANDI) file output is compatible with Dragon DHA.</p>
<h3><strong>Chemical and Physical Property Calculations</strong></h3>
<ul>
<li><strong>Vapor pressure</strong></li>
<li><strong>Oxygenate content</strong></li>
<li><strong>Relative density</strong></li>
<li>Average <strong>molecular weight</strong></li>
<li>Calculated research <strong>octane number</strong></li>
<li><strong>% carbon, % hydrogen</strong></li>
<li>Calculated <strong>bromine number</strong></li>
<li><strong>Mass% and vol%</strong> multi-substituted ring aromatics</li>
<li><strong>Total boiling point distribution</strong></li>
<li>Wt%, vol%, mole% of <strong>group types by carbon number</strong></li>
<li>Wt%, vol%, mole% of <strong>individual components</strong></li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Altium_International_Wasson_Obrazek_5_V_software_lze_porovnavat_neomezeny_pocet_signalu_a_reportu_Srovnani_lze_provest_na_jakekoli_urovni_od_shrnuti_dle_skupin_po_vlastni_vypocty_9c06f36d16.jpg" alt="Wasson: An unlimited number of signals and reports can be compared in the software. Comparisons can be made at any level, from group summaries to custom calculations."/></p>


Mestrelab Research Chrom SST (System Suitability Testing) software

Chrom SST is a tool designed to automate System Suitability Testing data processing and analysis. It compares SST data to predefined specifications and provides actionable insights on instrument performance.

<p><strong>Automating data analysis for System Suitability Testing</strong></p><p><strong>Chrom SST is a vendor-agnostic tool </strong>designed to <strong>automate System Suitability Testing (SST) data processing and analysis</strong>. It compares SST data to predefined specifications and provides actionable insights on instrument performance.</p><h4><strong>Benefits</strong></h4><ul><li><strong>Integrates with various instruments</strong>, offering flexibility and scalability</li><li>Centralizes data for easy dashboarding enabling <strong>performance monitoring and preventive maintenance</strong></li><li>Enhances lab productivity and instrument uptime by allowing <strong>scheduling and automation of analyses</strong></li><li>Provides accurate and easy-to-interpret results, <strong>reducing manual effort and errors</strong></li></ul><h4><strong>Features</strong></h4><h5><strong>Simplified and Intuitive UI</strong></h5><p><strong>Chrom SST</strong> features a user-friendly interface designed to streamline the setup and execution of analyses, making it accessible even to non-experts. The intuitive layout ensures users can quickly perform essential tasks without requiring extensive training.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Chrom_SST_Automating_data_analysis_for_System_Suitability_Testing_2_537f61b491.jpg" alt="Mestrelab Research Chrom SST: Simplified and Intuitive UI" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Chrom_SST_Automating_data_analysis_for_System_Suitability_Testing_2_537f61b491.jpg 245w," sizes="100vw" width="736" height="427"></p><h5><strong>Automated Evaluation and Customization</strong></h5><p>The tool a<strong>utomates the evaluation of system suitability data</strong> against predefined specifications, delivering precise pass/fail outcomes. With robust customization options, users can tailor methods to their specific requirements and reuse them effortlessly, enabling faster setups and ensuring consistent, reliable results.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Chrom_SST_Automating_data_analysis_for_System_Suitability_Testing_097ef6b122.jpg" alt="Mestrelab Research Chrom SST: Automated Evaluation and Customization" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Chrom_SST_Automating_data_analysis_for_System_Suitability_Testing_097ef6b122.jpg 245w," sizes="100vw" width="736" height="427"></p><h5><strong>Enhanced Data Presentation</strong></h5><p><strong>Chrom SST</strong> includes a results dashboard and a comprehensive error-handling system. Clear messages and visual flags help identify and resolve system failures promptly, ensuring dependable and accurate performance assessments.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Chrom_SST_Automating_data_analysis_for_System_Suitability_Testing_3_9cdf4f6d7b.jpg" alt="Mestrelab Research Chrom SST: Enhanced Data Presentation" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Chrom_SST_Automating_data_analysis_for_System_Suitability_Testing_3_9cdf4f6d7b.jpg 245w," sizes="100vw" width="736" height="427"></p><h5><strong>Versatile Output Formats</strong></h5><p>Chrom SST supports <strong>various output formats</strong>, including Mnova files, PDFs, CSVs, and JSON, ensuring seamless interoperability with third-party tools. This versatility enables data centralization, visualization, and advanced analytics, empowering labs to fully leverage their data’s potentia.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Chrom_SST_Automating_data_analysis_for_System_Suitability_Testing_4_8c7bae67dd.jpg" alt="Mestrelab Research Chrom SST: Versatile Output Formats" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Chrom_SST_Automating_data_analysis_for_System_Suitability_Testing_4_8c7bae67dd.jpg 245w," sizes="100vw" width="736" height="427"></p>

DataApex Clarity DHA (Detailed Hydrocarbon Analysis) Extension

The DHA Extension is a software module for DHA calculations and reporting based on supported standards.

<div><div id=""><div><div><div><div><strong>Extension for Detailed Hydrocarbon Analysis. It allows the determination of individual components in spark ignition engine fuels.</strong></div></div></div></div></div></div><div><div id=""><div><div><div><div><div><p>DHA Extension brings you the ability to calculate the properties of the samples directly in the chromatography software with the complete workflow of <strong>data acquisition</strong>, <strong>peak calibration</strong>, <strong>DHA calculations</strong> based on supported norms and reporting. These methods are often referred to as <strong>PONA</strong>, <strong>PIONA</strong>, <strong>O-PON</strong>A, etc.</p><p>Calculations in the <strong>DHA Extension</strong> currently support the <strong>ASTM D-6730</strong> standard and methods developed by <strong>Dani Instruments SA</strong>.</p></div></div></div></div></div></div></div><p><img style="aspect-ratio:1151/879;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Data_Apex_Data_Apex_Clarity_DHA_Detailed_Hydrocarbon_Analysis_Extension_2_edfc9ba1f3.jpg" alt="DataApex Clarity DHA (Detailed Hydrocarbon Analysis) Extension" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Data_Apex_Data_Apex_Clarity_DHA_Detailed_Hydrocarbon_Analysis_Extension_2_edfc9ba1f3.jpg 204w," sizes="100vw" width="1151" height="879"></p><p>You can create an <strong>additional custom method</strong> based on your own laboratory condititions or we can implement a standard method as part of the DHA extension at your request.</p><p>If you request to implement another norm in the DHA Extension, please contact us at <a href="mailto:support@dataapex.com">support@dataapex.com</a>.</p><p>The DHA Extension is optional and it can only be used together with <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/999"><strong>Clarity</strong></a>.</p><p>Note that for more complex DHA calculations, Clarity DHA Extension should be complemented by specialized software (e.g. Dragon II DHA© - see the <a target="_blank" rel="noopener noreferrer" href="https://www.dataapex.com/downloads/26175/view">D151 datasheet</a> for more details).</p><p><strong>The DHA Extension is an optional fully integrated addition to </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/999"><strong>Clarity software</strong></a><strong>. It can be ordered as part of a new installation or as an extension to an existing one. There are two variants to this extension:</strong></p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Data_Apex_Data_Apex_Clarity_DHA_Detailed_Hydrocarbon_Analysis_Extension_bc1e53cf67.jpg" alt="DataApex Clarity DHA (Detailed Hydrocarbon Analysis) Extension" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Data_Apex_Data_Apex_Clarity_DHA_Detailed_Hydrocarbon_Analysis_Extension_bc1e53cf67.jpg 211w," sizes="100vw" width="1223" height="906"></p><h5><strong>p/n A33</strong></h5><ul><li>includes general ASTM-D6730 standard method and the possibility to create custom method.</li></ul><h5><strong>p/n A331</strong></h5><ul><li>includes additional methods developed by DANI Instruments S.p.A</li></ul><h3 data-start="49" data-end="78"><strong data-start="53" data-end="76">Norms specification</strong></h3><h4 data-start="80" data-end="102"><strong data-start="85" data-end="100">ASTM D-6730</strong></h4><ul data-start="103" data-end="302"><li data-start="103" data-end="127">Included in p/n A33.</li><li data-start="128" data-end="302">Standard Test Method for Determination of Individual Components in Spark Ignition Engine Fuels by 100-Metre Capillary (with Precolumn) High-Resolution Gas Chromatography.</li></ul><h4 data-start="304" data-end="328"><strong data-start="309" data-end="326">Custom Method</strong></h4><ul data-start="329" data-end="441"><li data-start="329" data-end="353">Included in p/n A33.</li><li data-start="354" data-end="441">Allows you to create a custom method which meets the conditions in your laboratory.</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Data_Apex_Data_Apex_Clarity_DHA_Detailed_Hydrocarbon_Analysis_Extension_3_f5e659a432.jpg" alt="DataApex Clarity DHA (Detailed Hydrocarbon Analysis) Extension" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Data_Apex_Data_Apex_Clarity_DHA_Detailed_Hydrocarbon_Analysis_Extension_3_f5e659a432.jpg 245w," sizes="100vw" width="1233" height="756"></p><h4><strong data-start="452" data-end="475">ASTM D-6730 by DANI</strong></h4><ul data-start="478" data-end="578"><li data-start="478" data-end="535">Method by Dani Instruments SA with cryogenic cooling.</li><li data-start="536" data-end="578">Available only at Dani Instruments SA.</li></ul><h4 data-start="580" data-end="619"><strong data-start="585" data-end="617">ASTM D 2421-02 and D 2598-02</strong></h4><ul data-start="620" data-end="720"><li data-start="620" data-end="677">Method by Dani Instruments SA with cryogenic cooling.</li><li data-start="678" data-end="720">Available only at Dani Instruments SA.</li></ul><h4><strong data-start="731" data-end="758">Extension specification</strong></h4><ul data-start="761" data-end="911"><li data-start="761" data-end="782"><strong data-start="763" data-end="776">Part No.:</strong> A33</li><li data-start="783" data-end="911"><strong data-start="785" data-end="806">Related products:</strong><ul data-start="811" data-end="911"><li data-start="811" data-end="832"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/999">Clarity</a> (p/n C50)</li><li data-start="835" data-end="864"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/1000">Clarity Offline</a> (p/n C59)</li><li data-start="867" data-end="911">GC or AS Control module (p/n A23 or A26)</li></ul></li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Data_Apex_Clarity_DHA_Detailed_Hydrocarbon_Analysis_Extension_2_d15379bcdf.jpg" alt="DataApex Clarity DHA - Detailed Hydrocarbon Analysis Extension" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Data_Apex_Clarity_DHA_Detailed_Hydrocarbon_Analysis_Extension_2_d15379bcdf.jpg 245w," sizes="100vw" width="1995" height="1182"></p>

Mestrelab Mnova DB software

A professional database integrated within Mnova for efficiently shared storage of molecular structures, NMR, LC-MS, GC-MS, and other Mnova objects.

<h4><strong>Store, share and search your chemical and analytical data efficiently</strong></h4><p>A professional database integrated within Mnova for efficiently shared storage of molecular structures, NMR, LC-MS, GC-MS, and other Mnova objects.</p><p>Create new databases, save records with a couple of clicks, and run searches by structure, substructure, specific peak positions, multiplets, or mass peaks.</p><h4><strong data-start="641" data-end="654">Benefits:</strong></h4><ul><li><strong>Database enviroment for storing analytical data</strong> (NMR, LC/GC-MS, UV-Vis, IR, etc.) and chemical structures.</li><li><strong>Ranked queries by chemical struture and/or analytical data,</strong> enabling faster and more efficient data retrieval.</li><li><strong>Tools for managing and controlling your databases</strong>, with password protection for security.</li><li><strong>Quickly create new databases</strong> and save your analytical records in seconds, enhancing efficiency and productivity.</li><li><strong>Access and view reports in a variety of formats</strong>, including tables, records, well plates, and HTML views, for versatile data presentation.</li><li><strong>Manage user accounts with different privilege levels-administrator</strong>, power user, and standard user.</li></ul><h4><strong>Features:</strong></h4><h5><strong>Create a database and save your legacy data</strong></h5><ul><li>Companies and research institutes often have large volumes of analytical data spread across various sources, needing better management to make it shareable and searchable.</li><li>Once stored in the DB, chemists can easily access this data using Sample ID, Compound ID, peak, or Retention Time searches, especially for unknowns.</li><li>Mnova provides scripts to upload multiple NMR and/or LC/GC/MS datasets into a database.</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_DB_Create_a_database_and_save_your_legacy_data_7e9ee2e6f7.webp" alt="Mestrelab Research: Mnova DB - Create a database and save your legacy data" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Mnova_DB_Create_a_database_and_save_your_legacy_data_7e9ee2e6f7.webp 245w," sizes="100vw" width="1380" height="801"></p><h5><strong>Save your data during the workflow</strong></h5><ul><li>Chemists can save their work to the Database, making it easily accessible to others later.</li><li>Mnova DB integrates with Mnova Suite, allowing you to save or search data seamlessly during your workflow.</li><li>When working with NMR or LC/GC/MS datasets in Mnova, you can save raw data, parameters, analysis results, annotations, and molecular structures to the database with a couple of clicks.</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_DB_Save_your_data_during_the_workflow_169e99f805.webp" alt="Mestrelab Research: Mnova DB - Save your data during the workflow." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Mnova_DB_Save_your_data_during_the_workflow_169e99f805.webp 245w," sizes="100vw" width="1472" height="854"></p><h5><strong>Efficient sharing and searching of your analytical data</strong></h5><p>The basic search query can be the following:</p><ul><li>Structure or substructure</li><li>1D or 2D peak locations</li><li>1D multiplets</li><li>m/z values</li><li>Texts or numerics</li><li>Mnova DB allows you to combine any of the queries listed above, using logic and or operators, this is useful when you need to refine your search results iteratively. Mnova DB also save the results into a temporary database and continue to search to refine it.</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_DB_Efficient_sharing_and_searching_of_your_analytical_data_8bde34ce47.webp" alt="Mestrelab Research: Mnova DB - Efficient sharing and searching of your analytical data" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Mnova_DB_Efficient_sharing_and_searching_of_your_analytical_data_8bde34ce47.webp 245w," sizes="100vw" width="1472" height="854"></p><h5><strong>Seamlessly deliver data to your organization</strong></h5><ul><li>We can automate the DB setup so data is automatically imported when acquired by your instruments.</li><li>Chemists will no longer need to browse through file folders to review or analyze data. They can retrieve it directly in Mnova using Sample ID, Sample Number, Compound ID, or structure searches.</li><li>This will save your team time and significantly improve productivity.</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_DB_Seamlessly_deliver_data_to_your_organization_b4c354eeb3.webp" alt="Mestrelab Research: Mnova DB - Seamlessly deliver data to your organization" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Mnova_DB_Seamlessly_deliver_data_to_your_organization_b4c354eeb3.webp 245w," sizes="100vw" width="1472" height="854"></p>

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