<a href="https://icpms.labrulez.com/products/1086">USP-ID</a>, delivered by <a href="https://icpms.labrulez.com/companies/298">Mestrelab Research</a>, makes powerful qNMR analysis easy. This software allows lab scientists to identify chemicals and impurities quickly. Beyond automatic identification, quantification, and labeling, USP-ID improves spectral interpretability with quantum-mechanical models based on USP reference standards and smart analytics. USP-ID also resolves overlapping peaks, even when no single signal is distinct. 
Michael Levy, SVP of Digital &amp; Innovation at USP, said: “Mestrelab’s delivery of USP-ID within Mnova brings this powerful software to a valuable network of analytical chemistry customers. The joint solution makes qNMR analysis more accessible to all. We are excited to unlock the value provided by this partnership.” 
Santiago Dominguez, CEO of Mestrelab, said: “NMR is a unique analytical technique from the perspective of the richness of information it provides and, with its evolution towards benchtop instruments, it has the potential to deploy in many use cases beyond its traditional research applications. USP-ID is an extremely powerful technology which turns benchtop NMR into an accessible technique for quality control and mixture analysis applications. We are very excited by this integration with Mnova, which enhances the power and applicability of our tools and opens new markets and solves difficult to tackle problems and look forward to continue to develop what we see as a strategic partnership with USP.”
To learn more about USP-ID, delivered by Mestrelab, and to add USP-ID as an application within Mnova, please visit <a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwsnf">mestrelab.com/software/usp-id/</a> or <a href="https://www.usp.org/products/qnmr-mestrelab">usp.org/products/qnmr-mestrelab</a>.
*The integration of USP-ID into Mnova does not imply approval, endorsement, or certification by USP of Mestrelab products, nor does it imply that Mnova is necessarily the best available product for the purpose or that any other brand or product was judged to be unsatisfactory or inadequate. As a standard setting organization, USP avoids conflicts of interest that interfere or appear to interfere with its impartiality and objectivity.
<blockquote>
About USP
</blockquote>
<blockquote>
USP is an independent, scientific nonprofit organization focused on building trust in the supply of safe, quality medicines. For over 200 years, USP has worked to build trust where it matters most: in the world&#39;s medicines, dietary supplements, and foods. While USP’s public health mission has remained unchanged for over 200 years, the global healthcare landscape has been anything but static. Advances in analytical methods, manufacturing processes, and digital innovations are changing the science of how medicine quality is assessed and maintained. USP’s portfolio of solutions addresses quality assurance, builds a stronger medicines supply chain, enhances regulatory predictability, and helps manufacturers distribute quality medicines, dietary supplements, and foods.
</blockquote>
<blockquote>
About Mestrelab
</blockquote>
<blockquote>
MESTRELAB RESEARCH, with nearly two decades of expertise, specializes in advanced analytical chemistry solutions. Our comprehensive toolset supports pharmaceutical and biopharmaceutical industries, addressing Research and Development (R&amp;D) and Quality Control (QC) needs, including NMR, LC/GC-MS, and optical spectroscopy data analysis. Committed to streamlining workflows and automating processes, we empower customers to prioritize scientific innovation over routine tasks. Collaborating closely with industry leaders, we take pride in creating cutting-edge tools seamlessly integrated into workflows, ensuring an efficient experience for our valued customers. 
</blockquote>

The U.S. Pharmacopeia (USP) and Mestrelab Research, S.L. (Mestrelab), are pleased to announce they have entered into a collaboration to deliver USP-ID, through Mestrelab’s Mnova platform.

<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?

This year, Mestrelab turns 20, and to celebrate this milestone, we’re excited to announce a special 20% discount offer on new annual licenses purchased at the <a target="_blank" rel="noopener noreferrer" href="https://bit.ly/4eUDVfX">Mestrelab Store</a>.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Celebrate_Mestrelab_s_Anniversary_with_Exclusive_Store_Offers_cover_image_72f6e1331a.jpg" alt="Mestrelab Research: Celebrate Mestrelab’s Anniversary with Exclusive Store Offers! " srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Celebrate_Mestrelab_s_Anniversary_with_Exclusive_Store_Offers_cover_image_72f6e1331a.jpg 245w," sizes="100vw" width="1920" height="1080">This exclusive offer is open to everyone - whether you're an industry professional, researcher, or part of an academic institution, it's the perfect opportunity to upgrade your toolkit with powerful solutions or begin your journey with our cutting-edge tools.But hurry - these anniversary offers won’t last long! Celebrate with us and take advantage of these deals before they end on November 30, 2024.Visit the <a target="_blank" rel="noopener noreferrer" href="https://bit.ly/4eUDVfX">Mestrelab Store</a> today and join us in making our 20th anniversary memorable.Stay tuned for more surprises and updates as we continue to innovate and grow together.<blockquote>About <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/companies/298">Mestrelab Research</a>:For two decades, we have provided cutting-edge tools to enhance analytical data processing, analysis, and reporting experience. Today, our comprehensive range of products and solutions extends beyond NMR to include LC/GC-MS and other spectroscopies. These tools empower users to automate routine tasks, streamline workflows, and focus on what truly matters—extracting meaningful insights from their data.</blockquote>

Celebrate Mestrelab’s Anniversary with Exclusive Store Offers!

From December 1st to December 31st, 2024, when you purchase any new Mnova license, you'll receive an additional plugin of your choice FREE for 1 year.<blockquote><h5>Check out our tutorial videos for Peak Purity Assessment in LCMS with Mnova MSChrom, Advanced Chemometrics, and BioHOS.</h5><ul><li><a target="_blank" rel="noopener noreferrer" href="https://youtu.be/FkJ43lQrMwI">Peak Purity Assessment for LCMS using MCR mode in Mnova MSChrom</a></li><li><a target="_blank" rel="noopener noreferrer" href="https://youtu.be/nab8pR2RAbE">MCR tool in Mnova chemometric solutions: Advanced Chemometrics and BioHOS</a></li></ul></blockquote>&nbsp;<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Holiday_Special_Get_More_from_Mnova_This_December_Buy_1_Get_1_255c1413bd.jpg" alt="Mestrelab Research: Mestrelab Holiday Special - Get More from Mnova This December: Buy 1 - Get 1!" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Mestrelab_Holiday_Special_Get_More_from_Mnova_This_December_Buy_1_Get_1_255c1413bd.jpg 245w," sizes="100vw" width="1920" height="1080">Whether you're in industry, government, or academia, this limited-time offer is the perfect way to enhance your analysis toolkit with our powerful suite of tools for NMR, LC/GC-MS, and Electronical &amp; Vibrational Spectroscopic techniques. It’s also an excellent choice for exploring our solutions tailored to specific applications, such as <a target="_blank" rel="noopener noreferrer" href="https://bit.ly/3VgxIne">prediction</a>, <a target="_blank" rel="noopener noreferrer" href="https://bit.ly/4eYNRoC">reaction monitoring</a>, <a target="_blank" rel="noopener noreferrer" href="https://bit.ly/49iDUBh">structure elucidation</a> and <a target="_blank" rel="noopener noreferrer" href="https://bit.ly/3CUNxd6">verification</a>, <a target="_blank" rel="noopener noreferrer" href="https://bit.ly/49gfisB">quantification</a> and <a target="_blank" rel="noopener noreferrer" href="https://bit.ly/3Zu3EHs">mixture analysis</a>, <a target="_blank" rel="noopener noreferrer" href="https://bit.ly/3B8Jvx9">screening</a>, <a target="_blank" rel="noopener noreferrer" href="https://bit.ly/3CQKwuv">chemometrics</a>, <a target="_blank" rel="noopener noreferrer" href="https://bit.ly/41ddyOV">database management</a>, and <a target="_blank" rel="noopener noreferrer" href="https://bit.ly/3ZB1aWL">more</a>!<h4>How It Works:</h4><ol><li>Buy any new Mnova license.</li><li>Choose an additional plugin (of equal or lesser value) for free for 1 year.</li><li>Expand your research capabilities with unmatched tools!</li></ol>Don’t wait—claim your offer now!<h4>Offer Details:</h4><ul><li>Valid: December 1–31, 2024</li><li>Exclusions: Mnova Gears and its plugins/bricks, USP-ID, Mnova Web, Mbook.</li><li>Discounts: Cannot be combined with other discounts (except volume discounts).</li></ul>Act now and give yourself the gift of innovation this holiday season.<a target="_blank" rel="noopener noreferrer" href="https://bit.ly/41euuVs">Visit our web store</a> or <a href="mailto:sales@mestrelab.com" target="_blank" rel="noopener noreferrer">contact</a> us directly to claim your offer now!<blockquote><h4>About <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/companies/298">Mestrelab Research</a>:</h4>For two decades, we have provided cutting-edge tools to enhance analytical data processing, analysis, and reporting experience. Today, our comprehensive range of products and solutions extends beyond NMR to include LC/GC-MS and other spectroscopies. These tools empower users to automate routine tasks, streamline workflows, and focus on what truly matters—extracting meaningful insights from their data.</blockquote>

Mestrelab Holiday Special - Get More from Mnova This December: Buy 1 - Get 1!

Fragment-Based Drug Discovery (FBDD) and validation of small molecules binders using NMR has emerged as a powerful method in early-stage drug development. This post explores the general use of analytical techniques and innovative screening software solutions that optimize the process, enabling researchers to identify promising drug candidates with precision.<h4>Analytical Techniques in Fragment-Based Drug Discovery</h4>To kickstart the FBDD journey, researchers employ ligand- or protein-observed NMR methods to detect binders from a library of small compounds. These analytical techniques, such as Nuclear Magnetic Resonance (NMR) spectroscopy, provide valuable data that play a crucial role in structurally characterizing potential drug molecules.<h4>Efficient Screening Tools for Hit Finding</h4>In the field of FBDD, researchers can benefit from a suite of powerful screening tools, including Mnova Screen 1D and <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/products/1597">Mnova Screen 2D</a>, designed to efficiently analyze both 1D and 2D NMR data. These tools facilitate the analysis of 1D 1H or 19F screening data, including STD, T1ρ, WaterLogsy, and CPMG methods. Additionally, they allow batch processing of protein-observed 2D NMR spectra, such as 1H-15N or 1H-13C SOFAST HMQC. Automated peak picking and Q-Score ranking significantly expedite the identification and ranking of potential binding hits, empowering researchers to make data-driven decisions.<h4>Measuring Binding Affinities with Precision</h4>For researchers exploring multiple titration series, another piece of software, <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/products/1592">Mnova Binding</a>, offers seamless batch processing of 2D NMR titration data. By fitting chemical shift perturbations (CSP) along titration curves, this tool accurately measures binding affinities (KD). Additionally, it automatically selects and averages individual KD values, facilitating comprehensive analysis.<h4>Unified Software Solutions for FBDD</h4>As illustrated in Fig 1, by presenting these software solutions, including Mnova Screen 1D, Mnova Screen 2D, and Mnova Binding, in a cohesive manner, researchers can benefit from a comprehensive toolbox with the same user-friendly interface to maximize the impact of NMR data, paving the way for innovative drug discoveries.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Figure_1_Illustration_of_fragment_based_drug_discovery_using_1_D_or_2_D_NMR_and_the_Mnova_software_tools_for_analyzing_such_data_c6b313ee88.jpg" alt="Mestrelab Research:Figure 1. Illustration of fragment-based drug discovery using 1D or 2D NMR, and the Mnova software tools for analyzing such data: Screen for 1D ligand-observed data such as STD, T1r, WaterLogsy and CPMG; Screen 2D for 2D protein-observed data such 1H-15N or 1H-13C SOFAST HMQC; Binding for titration series using 2D 1H-15N, 1H-13C, or 1H-13C/15N dual SOFAST-HMQC etc." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Figure_1_Illustration_of_fragment_based_drug_discovery_using_1_D_or_2_D_NMR_and_the_Mnova_software_tools_for_analyzing_such_data_c6b313ee88.jpg 245w," sizes="100vw" width="1600" height="686"><h4>Conclusion</h4>In conclusion, this post highlights the significance of Innovative screening software solutions in advancing Fragment-Based Drug Discovery by NMR. By exploring the power of these screening tools, researchers gain a deeper understanding of potential drug molecules, accelerating the drug development process. Let’s embrace the potential of software solutions to revolutionize FBDD by NMR, uncovering new therapeutic possibilities for the future.<a target="_blank" rel="noopener noreferrer" href="https://mestrelab.com/contact">Contact us</a> if you would like to talk to one of our experts about these NMR screening tools.You can also watch a demonstration of a related application in one of our webinars held in October 2023. “<a target="_blank" rel="noopener noreferrer" href="https://mestrelab.com/webinars/fragment-based-drug-discovery-application-webinar.html">Efficiently Driving Protein-based NMR Fragment Screening and Lead Discovery</a>”

Optimizing Fragment-Based Drug Discovery by NMR: A Deep Dive into Mnova Screening Software Solutions

<h4>The Role of Computers in Structural Problem Resolution:</h4>The use of computers is not just helpful but often essential in resolving structural problems. Computer-based structural elucidation (CASE) such as <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/products/1599">Mnova Structure Elucidation</a> proves invaluable, particularly in navigating challenges posed by molecules with a poor hydrogen to carbon ratio. Computational techniques become increasingly relevant when determining stereochemical configuration and conformation.<h4>Steps in Computational Structural Elucidation:</h4><ul><li>Generation of Stereoisomers: Automation alleviates the tedium associated with generating diastereoisomers.</li><li>Conformational Search: Molecular mechanics force-fields aid in exploring conformational space.</li><li>Structural Refinement: Density functional theory (DFT) geometry optimization refines structural accuracy.</li><li>NMR Properties Computation/Analysis: Various NMR observables contribute to structural analysis.</li></ul><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_A_Symphony_of_NMR_Data_Enhancing_Structural_Elucidation_080945b762.jpg" alt="Mestrelab Research: A Symphony of NMR Data: Enhancing Structural Elucidation" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_A_Symphony_of_NMR_Data_Enhancing_Structural_Elucidation_080945b762.jpg 245w," sizes="100vw" width="936" height="559"><h4>Employing Different NMR Observables:</h4>Utilizing Different NMR Observables: The application of various NMR observables adds a subtle dimension to structural analysis, allowing for a comprehensive understanding of molecular characteristics. Each observable contributes unique insights, enhancing the precision and reliability of the elucidation process.<h5>Beyond the Use of NOE Effects:</h5>While NOE effects traditionally serve a qualitative role in structural analysis, their potential goes beyond. Rigorous analysis of kinetic NOESY/ROESY 1D or 2D experiments, following well-described protocols, yields accurate internuclear proton-proton distances. This data proves exceptionally effective in conformational analysis, particularly in complex medicinal chemistry problems. (1)<h5>J-Couplings and Karplus-like Relationships:</h5>Vicinal J-couplings provide essential dihedral angle information, crucial for stereochemical analysis. Empirical Karplus-like relationships allow quantitative use aspect of this information. Additionally, DFT predictions offer not only more accurate data but also the flexibility to incorporate various couplings, such as geminal 1J(C-H), 2J(C-H) couplings, or even the possibility to establish Karplus relationships based on DFT analysis of model systems. <a target="_blank" rel="noopener noreferrer" href="https://mestrelab.com/resources/stereofitter-how-to-use-j-couplings.html">How to use J-couplings</a>.<h5>Chemical Shift Analysis Supported by DFT Predictions:</h5>Chemical shift analysis of 13C and 1H data, supported by DFT computations, has become increasingly popular for structural elucidation of natural products. This method proves valuable not only for de novo structural determination but also for the revision of already reported compounds.<h5>Residual Dipolar Couplings (RDC):</h5>RDCs emerge as a formidable tool for establishing configuration and conformation due to their capability to correlate the configuration of far away stereocenters. (2) &nbsp;They are applicable to a spectrum of structural problems, ranging from classical natural product elucidation, to &nbsp;medicinal chemistry applications such as the conformation guided design of cyclic peptides. (3) Weakly-aligning media, such as different types of liquid crystals or polymer gels, provides a user-friendly approach to the measurement of RDCs. (4)In summary, the strategic incorporation of these diverse NMR observables enhances the analytical arsenal, enabling a thorough and efficient exploration of structural complexities. Mestrelab’s commitment to providing tools like <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/products/1598">Mnova StereoFitter</a> empowers users to seamlessly integrate and analyze this wealth of NMR and structural data for conclusive structural elucidation.You can watch a demonstration of a related application in one of our webinars held in November 2023. &nbsp;“<a target="_blank" rel="noopener noreferrer" href="https://mestrelab.com/webinars/webinar-pharmaceutical-molecule-characterization-and-structure-analysis.html">Advanced NMR Strategies for Pharmaceutical Molecule Characterization and Structure Analysis</a>”

A Symphony of NMR Data: Enhancing Structural Elucidation

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