News from LabRulezICPMS Library - Week 39, 2024

<p><strong>Researchers can use the light naturally thrown off by biological specimens to better study the different states of stem cells in the nervous system, thanks to a tool developed at the University of Wisconsin–Madison, brightening their chances for studying the way stem cells age.</strong></p><p>The UW–Madison team combined autofluorescence — that natural light emission — and sequencing genetic material in single cells to study the behavior of neural stem cells. Autofluorescence is often considered a hindrance, as it can obscure the glowing labels researchers use to track specific signals within a cell. In their new technique, however, the researchers found the signatures of autofluorescence can be used to study stem cells’ dormant state, known as quiescence.</p><p>They <a target="_blank" rel="noopener noreferrer" href="https://www.cell.com/cell-stem-cell/abstract/S1934-5909(24)00054-7"><strong>published their findings</strong></a> recently in the journal Cell Stem Cell.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/University_of_Wisconsin_Madison_Darcie_Moore_New_tool_provides_researchers_with_improved_understanding_of_stem_cell_aging_in_the_brain_Patterns_in_the_tiny_amounts_of_light_emitted_by_e9c03a580e.jpg" alt="University of Wisconsin-Madison / Darcie Moore: Patterns in the tiny amounts of light emitted by these neural stem cells helped researchers determine whether they were active or dormant without destructive testing." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_University_of_Wisconsin_Madison_Darcie_Moore_New_tool_provides_researchers_with_improved_understanding_of_stem_cell_aging_in_the_brain_Patterns_in_the_tiny_amounts_of_light_emitted_by_e9c03a580e.jpg 245w," sizes="100vw" width="888" height="500"></p><p>“The quiescent state is very important, because the exit from quiescence is the rate-limiting step in making newborn neurons in the adult brain. Aging and neurological diseases limit this exit from quiescence, so we have a great need to study adult neural stem cells in their different cell states,” says <a target="_blank" rel="noopener noreferrer" href="https://stemcells.wisc.edu/staff/moore-darcie-l/"><strong>Darcie Moore</strong></a>, the senior author on the study, a professor of neuroscience and member of UW–Madison’s Stem Cell and Regenerative Medicine Center. “Our goal was to create a new tool that could identify if an adult neural stem cell was quiescent and its different substates (dormant or resting quiescence), or if the cell is activated, entering into the cell cycle.”</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/University_of_Wisconsin_Madison_New_tool_provides_researchers_with_improved_understanding_of_stem_cell_aging_in_the_brain_Darcie_Moore_46c044de8e.jpg" alt="University of Wisconsin-Madison: Darcie Moore." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_University_of_Wisconsin_Madison_New_tool_provides_researchers_with_improved_understanding_of_stem_cell_aging_in_the_brain_Darcie_Moore_46c044de8e.jpg 245w," sizes="100vw" width="543" height="300"></p><p>Moore partnered with <a target="_blank" rel="noopener noreferrer" href="https://stemcells.wisc.edu/staff/skala-melissa/"><strong>Melissa Skala</strong></a>, a UW–Madison biomedical engineering professor, Morgridge Institute for Research investigator and member of the Stem Cell and Regenerative Medicine Center whose lab has been developing fluorescence lifetime imaging to study the autofluorescent signatures associated with single cells.</p><p>When cells shift from active to quiescent states, the presence and abundance of certain proteins important to metabolism change. These molecules alter the way light is absorbed and emitted back out of the cell. By focusing on light emitted by parts of the cell that change in key ways with quiescence, the researchers identified the light “signature” that matches a target cell state.</p><p>“These natural signals within the cell can reliably identify cell function and identity,” Skala says. “It’s like nature is trying to tell us all the secrets of life.”</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/University_of_Wisconsin_Madison_New_tool_provides_researchers_with_improved_understanding_of_stem_cell_aging_in_the_brain_Melissa_Skala_a33054f9c6.jpg" alt="University of Wisconsin-Madison: Melissa Skala." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_University_of_Wisconsin_Madison_New_tool_provides_researchers_with_improved_understanding_of_stem_cell_aging_in_the_brain_Melissa_Skala_a33054f9c6.jpg 245w," sizes="100vw" width="453" height="266"></p><p>By sequencing RNA — a kind of working copy of DNA used to produce the proteins that make things happen in cells — in the mouse neural stem cells they studied, the researchers confirmed matches between cell state and light signatures.</p><p>By identifying and decoding these autofluorescence signatures, Moore and Skala have developed a tool that can aid in studying adult neurological diseases and aging, but potentially also expand beyond neuroscience. They’ve already begun working with Colin Crist, a professor of human genetics at McGill University, to investigate the unique autofluorescent signatures present in muscle stem cells.</p><p>“Now that we’ve discovered that this research created not only a tool but gave us unique insight to cellular processes that are different between quiescent and activated neural stem cells, I feel even more strongly that identifying a cell based on how they act versus how they express one protein will shift studies from studying static systems to dynamic systems,” says Moore. “That we can study these cells as they change throughout time without destroying them — while also seeing how these functional measures change — is very exciting.”</p><p><i>This research was supported in part by grants from the National Institutes of Health (P30 CA014520, 1S10RR025483-01, T32GM008688 and 1DP2OD025783) as well as the Vallee Foundation, Morgridge Institute for Research and Retina Research Foundation.</i></p>

New tool provides researchers with improved understanding of stem cell aging in the brain

<div class="bold"><p style="font-weight:400;"><span><strong>PFAS, thousands of artificial fluorinated chemicals. And nature doesn't know how to deal with them. These substances never decompose; they remain permanently in the environment. They accumulate in the bodies of humans and animals. That's&nbsp;how they get into our food, meat, milk, and eggs. We drink PFAS with our water, and they rain down on us in rainwater. They are produced massively because of their extraordinary properties. It is no exaggeration to say that all of us, including new-born, have these substances in our bodies. PFAS, known as forever chemicals, have many uses and are a&nbsp;part of every household. They are used in waterproof clothing, footwear, furniture coverings, disposable packaging, waterproofing sprays, cosmetics, and many other products. However, they are very dangerous; they are linked to lowering the immunity of toddlers and can cause cancer, infertility, hormonal problems, diabetes, etc. Thanks to Prof. Martin Scheringer (ETH Zurich/RECETOX), who was involved as a&nbsp;scientific expert, we are delighted to be part of the "The Forever Pollution Project”</strong></span> <span><strong>which aims to map the extent of PFAS contamination in Europe and make the information available to the public. Alarmingly, only three substances from this large group are banned. For the others, no legislation regulates their production and use. The European Union is working on one, but the proposal still needs to be finalized.</strong></span></p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/RECETOX_Forever_chemicals_as_a_ticking_time_bomb_for_future_generations_prof_Martin_Scheringer_Dr_sc_nat_d473fdcaa8.jpg" alt="RECETOX: prof. Martin Scheringer, Dr. sc. nat." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_RECETOX_Forever_chemicals_as_a_ticking_time_bomb_for_future_generations_prof_Martin_Scheringer_Dr_sc_nat_d473fdcaa8.jpg 231w," sizes="100vw" width="575" height="388"></p><h5><strong>Professor Scheringer, when did people realize that PFAS are much more dangerous than they were thought to be?</strong></h5><p style="font-weight:400;"><span>The people at the companies that produced these chemicals must have known. I&nbsp;first learned about it in a&nbsp;paper published in 2001 by J. P. Giesy and K. Kannan. It was a&nbsp;revolutionary publication. J. P. Giesy, by the way, has been working with RECETOX for a&nbsp;long time and he is a&nbsp;member of the International Scientific Advisory Board</span> <span>at RECETOX.</span></p><h5><strong>Why are PFAS produced in such huge quantities? Is it because of their unique properties?</strong></h5><p style="font-weight:400;">Yes, definitely, plus they started to be used in the 1950s, a&nbsp;period full of optimism and development after the Second World War. There was exponential growth in all sectors at that time. However, from the beginning, some people must have known that this was a&nbsp;chemical substance that would be difficult to break down and could cause problems. Take DDT, for example; this was also seen as a&nbsp;'miracle' in agriculture, but even in the 1950s, people could see the side effects on birds, fish, and bees, and it was clear that this substance would cause a&nbsp;great deal of trouble. The problem is that the mindset at that time was that the solution to pollution was dilution.</p><h5><span><strong>Many companies, especially outdoor clothing manufacturers, have stopped using PFAS (e.g., in Gore-Tex membranes) on their initiative and replaced it with other chemicals to protect consumers and the environment. Can the chemicals that replace PFAS be relied upon to be safe?</strong></span></h5><div class="box-content"><p><span style="font-weight:400;">PFAS is so problematic that most alternatives will be safer or, at least, preferable. At least in terms of persistence, because these alternatives will be degradable more easily than PFAS. PFAS will never degrade in the environment, so anything that has similar properties but can also degrade is a&nbsp;better alternative. Of course, with the need to test their toxicity. Impregnation, for example, can be solved with waxes. Waxes have been used since ancient China when the Chinese used waxed paper as protection against rain. With simple applications or ways, things can be done similarly, with a&nbsp;similar effect or benefit to people. You can buy jackets from which you can smell the wax. Let’s look at the baking paper as another example. I&nbsp;learned from paper manufacturers in Sweden that wood processing could differ significantly. It results in a&nbsp;naturally grease-resistant paper suitable for baking. Then we do not need additives, such as PFAS, in this case, added to baking papers.</span></p><h5><span><strong>That sounds very interesting, but I&nbsp;suppose it would entail significantly increased costs and, consequently, the selling price of the products.</strong></span></h5></div><div class="box-content"><p style="font-weight:400;"><span>Perhaps a&nbsp;bit, but it wouldn't make much difference. You know, PFAS are costly. They're expensive to produce, so it wouldn't make a&nbsp;noticeable difference to the consumer. But even if the price difference were more substantial, we should be willing to pay for products that do not contain PFAS.</span></p></div><div class="box-content"><h5><span><strong>Recently I&nbsp;read an article about the US military trying to degrade PFAS with super-heated water. Could this approach be applied generally? Are there some possibilities for how to degrade PFAS?</strong></span></h5></div><div class="box-content"><p style="font-weight:400;"><span>PFAS that cannot be "collected" from the environment cannot be removed either. This is so in most cases. We cannot remove it from rainwater, groundwater, watercourses, and soil. The instances where we can handle PFAS are always under controlled conditions. In the laboratory, we have removed it using high temperatures, aggressive chemicals, or even microbes that can disrupt the stability of the carbon-fluorine bond by the biochemical reaction. Therefore, our concern is with PFAS which, let’s say, have 'escaped,' and we have no way to collect, treat and remove them.</span></p></div><div class="box-content"><h5><strong>So, what is the solution for PFAS in underground water supplies?</strong></h5></div><div class="box-content"><p><span style="font-weight:400;">We can monitor this PFAS, create maps, as has been done in "The Forever Pollution Project," and try to contain and capture the PFAS in these hotspots. But we can never remove everything, and it is a&nbsp;costly process.</span></p></div><div class="box-content"><h5><strong>Professor, under what conditions can PFAS get "out" of, for example, a&nbsp;Teflon pan or a&nbsp;waterproof coat? Everyone probably has these items at home; what is the risk?</strong></h5></div><div class="box-content"><p><span>These are entirely different cases. The Teflon in the pan is relatively safe; it is a&nbsp;polymer, so the concern only arises if people overheat it. However, it is always necessary to look at the life cycle of the manufactured item, that is, its production, use, and disposal. The use phase is the least worrisome for Teflon; the production and disposal phase is problematic. The scandalous case of DuPont in the USA is well known, where large amounts of one particular PFAS were released into the environment from a&nbsp;Teflon production plant. The situation is quite different in the case of PFAS used in coatings, clothing, and footwear. Our skin is constantly in contact with these products, and during friction, PFAS is released and evaporates, thus entering circulation. Landfills and waste are also significant sources of PFAS entering the environment. Waterproof clothing, carpets, furniture, building materials, etc., containing PFAS go to landfills and become an important pollution source.</span></p><h5><strong>EPA (Environmental Protection Agency) has stated that PFAS suppresses the immune response in toddlers. How serious is it from your point of view? A&nbsp;growing number of women in the Czech Republic choose to breastfeed their babies for a&nbsp;long time because of the health benefits. At the same time, parents want their children to spend much time outdoors, so they place them in forest nurseries. The children are exposed to various weather and often wear waterproof clothing and shoes because of bad weather. Parents make these decisions in the best interests of the child. So how is it?</strong></h5></div><div class="box-content"><p><span>This is a&nbsp;tricky question that is very difficult to answer. I&nbsp;am not an expert on human health and human toxicology. PFAS enters developing fetuses from the mother's&nbsp;body. Infants continue to ingest it in the form of breast milk because PFAS is eliminated from the mother's&nbsp;body through breastfeeding. The amount of PFAS in the body of children is higher due to their significantly lower weight compared to an adult. Pollutants such as pesticides, or PFAS, may be present in breast milk at different levels. Even so, breastfeeding is suitable for children for several reasons. It depends on the actual levels of these substances in the mother's&nbsp;body. Of course, the distribution of pollution varies in different areas. As for clothing and footwear, it's&nbsp;also a&nbsp;question of brand reputation. The big brands have followed the discussion about the PFAS, and often aim to eliminate them from their products. So, it depends on which clothes and shoes we buy.</span></p><h5><strong>Is there a&nbsp;certificate indicating products that do not contain PFAS?</strong></h5></div><div class="box-content"><p><span>Yes, there are, but these labels are not controlled and certified, such as in the case of organic food. If anyone has much power in this fight against PFAS, it is the big brands. Big brands can pressure suppliers to only buy their goods with a&nbsp;guarantee that they are PFAS-free. It's&nbsp;a supply chain issue. It depends on the customer's&nbsp;needs, so the manufacturer responds to that and pressures the supplier.</span></p><h5><span><strong>The so-called Stockholm Convention bans three PFAS chemicals. The others still need to be regulated, although a&nbsp;revolutionary proposal is under discussion to ban fluorinated substances in consumer products by 2025. A&nbsp;complete ban could come into force by 2030. For what reason is there no legislation to regulate these substances so far?</strong></span></h5></div><div class="box-content"><p><span style="font-weight:400;">That is a&nbsp;tricky but fair question. That is precisely the question we should ask and answer to the public. The PFAS case poses a&nbsp;massive challenge to a&nbsp;regulatory system that needs to prepare for such situations. Let us be aware that acute toxicity to fish or other aquatic organisms, for example, is being investigated, but the reduced immune response in children is not tested for. That will never be tested because such a&nbsp;test would be highly demanding and costly. So, as far as PFAS is concerned, we are always learning more and more information. The testing system works up to a&nbsp;certain point but is imperfect because it does not ask the right questions. Moreover, when it is a&nbsp;substance already on the market, it is difficult to ban it.</span></p><h5><strong>3M and DuPont have been the subject of massive scandals and subsequent lawsuits. These companies have been producing forever chemicals, even though they have had secret studies available to them. They performed tests to monitor contamination and other parameters. They probably could suspect how dangerous the substances were. But they chose to remain silent. How do you see it? Do you see a&nbsp;parallel there?</strong></h5><p><span style="font-weight:400;">Yes, the story of the oil and gas company Exxon is also very similar. In the 1980s, they could predict very accurately that their products would cause global warming. They anticipated what would happen regarding climate change and temperature rise with impressive accuracy. And the companies making PFAS were in a&nbsp;similar situation: they knew a&nbsp;lot about the hazards of PFAS, but did not share it</span></p></div><div class="box-content"><h5><span><strong>Do you think it can be said that PFAS represent a&nbsp;ticking time bomb for future generations?</strong></span></h5><p><span style="font-weight:400;">Yes, but it depends on the level of PFAS exposure. Moreover, it will be complicated to prove if a&nbsp;health problem is caused by chronic exposure to PFAS, for example, in childhood. But there will be lasting PFAS legacy in many parts of the world.</span></p><h5><strong>Each of us is surrounded by a&nbsp;"cocktail" of chemicals at subthreshold levels. These chemicals can come from the air, cosmetics, or food. Is it reasonable to assume that some mixtures containing, for example, PFAS at "safe levels" could affect disease development?</strong></h5><p>Mixtures are much debated. Regulation always addresses individual chemicals but does not address mixtures. We can say without exaggeration that current chemical regulation is under-protective.</p><h5><span><strong>Professor, what should we learn from an exciting conversation with you?</strong></span></h5><p><span style="font-weight:400;">We must inform people that the goal of our work is not to cause consternation or to scare people. We live in a&nbsp;world we have partly created; we must learn to accept that we cannot escape the consequences and burdens of our actions. We all have PFAS in our bodies; how serious it is, we don't know. We are still determining how serious it will be for generations to come. We must accept it instead of fearing the chemistry around and within us. Chemistry can be beneficial, sometimes harmful, but we need it. Let’s motivate our children to study environmental chemistry. Let’s realize you can move things if you are active. If the public pressures politicians, there won't be so much trouble regulating the industry. The solution is not to be afraid but to focus on what you can do to prevent such situations from happening again. Let's&nbsp;not be paralyzed! Yes, our children have PFAS in their bodies, so let's&nbsp;not raise their levels by giving them fast food that is not only unhealthy but is served in packaging that often contains PFAS.</span></p><p><strong>Thank you for the excellent talk, and I wish you success in your research.</strong></p></div></div>

Forever chemicals as a ticking time bomb for future generations?

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RECETOX (Research Centre for Toxic Compounds in the Environment) is an independent department of the Faculty of Science of Masaryk University in Brno, which has been established in 1983. RECETOX is focused on the research and education in cross-cutting area of Environment and Health. It addresses interactions among chemicals, environment, and biological systems, including consequences at local, regional, and global levels.

RECETOX - Centrum pro výzkum toxických látek v prostředí

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In achievement and prestige, the University of Wisconsin–Madison has long been recognized as one of America's great universities. A public, land-grant institution, UW–Madison offers a complete spectrum of liberal arts studies, professional programs and student activities. Spanning 936 acres along the southern shore of Lake Mendota, the campus is located in the city of Madison.

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<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 USP-ID software

USP-ID software combines high-quality chemical reference databases with smart algorithms for one-click, automated solutions by qNMR, giving scientists the tools to identify and quantify complex chemical mixtures.

<h3><strong>Powerful qNMR analysis made easy</strong></h3>
<p>USP-ID software combines high-quality chemical reference databases with smart algorithms for one-click, automated solutions by qNMR, giving scientists the tools to identify and quantify complex chemical mixtures.</p>
<blockquote>
<h3><a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwsnf"><strong>Visit MestreLab Research USP-ID software product page to learn more!</strong></a></h3>
</blockquote>
<h4><strong>Benefits of USP-ID</strong></h4>
<ul>
<li><strong>Easily identify chemicals and impurities</strong> – USP-ID automatically identifies, quantifies and labels a broad range of chemical components in complex mixtures. With just 10 minutes of video training NMR becomes more approachable to all.</li>
<li><strong>Resolve overlapping peaks</strong> – Improve spectral interpretability with quantum-mechanical models based on USP reference standards and smart analytics. Identify and quantify chemicals, even when no single signal is distinct.</li>
<li><strong>Customize your databases locally</strong> – Leverage USP-ID automation capabilities with drop-in support for models and databases that users create and own. USP can support with custom model development.</li>
</ul>
<p>To learn more about NMR specifications compatible with USP-ID, <a href="https://go.usp.org/usp-id-factsheet"><strong>download the datasheet now</strong></a>.</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_USP_ID_software_1_0ba1eed579.jpg" alt="Mestrelab Research: Mestrelab USP-ID software: (1) Automatic Chemical ID, (2) Detect Impurities, (3) Automatic Quantitation, (4) Report Generator, (5) Customizable Libraries, (6) Information Workspace, (7) Automatic Peak Labeling, (8) Multi-library analysis, (9) Selectable analytical methods."/></p>
<h4><strong>Features include:</strong></h4>
<ul>
<li><strong>Automatic Chemical ID</strong> – The Confirm ID workspace enables automatic chemical identification by allowing users to screen samples against a broad library of references. Both targeted workflows where desired chemical references are selected by the user and non-targeted where no references are pre-selected by the user are supported.</li>
<li><strong>Find Impurities</strong> – Find Impurities eliminates manual spectral impurity scans by identifying and labeling signals that do not correspond to a confirmed chemical. Select a signal in the Find Impurities workspace to have it highlighted in the spectral viewer for guided spectral review.</li>
<li><strong>Automatic Quantitation</strong> – Determine quantities eliminates time consuming, manual integration of signals and enables fast quantification based on all matched signals by comparison to an internal standard of known concentration.</li>
<li><strong>Report Generator</strong> – Generate shareable PDF reports that detail the reproducible analysis steps and results. Reports contain relevant tables of matched compounds and purity values.</li>
<li><strong>Customizable Libraries</strong> – Custom Libraries are kept only on the local PC and can be used for the full range of automated NMR data analysis workflows. Drop in new custom libraries or models in the library manager.</li>
<li><strong>Information Workspace</strong> – See current analysis results from Confirm ID, Find Impurities, and Determine Quantities in the information workspace found underneath the spectral viewer.</li>
<li><strong>Automatic Peak Labeling</strong> – After Confirm ID runs, all identified peaks are automatically matched to compounds and labeled in the spectral viewer, making results easier to verify and share.</li>
<li><strong>Multi-library analysis</strong> – Select one or multiple libraries for non-targeted spectral analysis. Confirm ID can search multiple libraries simultaneously for matching compounds, including custom libraries kept only on the local PC.</li>
<li><strong>Selectable analytical methods</strong> – Different analysis methods are available for automatic chemical identification and can be selected from a dropdown in the information workspace. Users can modify and save analysis methods for future use.</li>
</ul>
<p>USP-ID can be used with USP’s recently revised and published USP quality standards that facilitate the use of nuclear magnetic resonance (NMR) and quantitative NMR as analytical techniques, including for the control of impurities. These standards incude: USP-NF General Chapters <a href="https://online.uspnf.com/uspnf/current-document/1_GUID-B980A615-B451-42FF-AC40-4CB8B64163E3_4_en-US"><strong>Nuclear Magnetic Resonance Spectroscopy</strong></a>, and  <a href="https://online.uspnf.com/uspnf/current-document/1_GUID-D84DE004-6D63-48D4-BC58-90A1830C5484_1_en-US"><strong>Applications of Nuclear Magnetic Resonance Spectroscopy</strong></a>. To further support stakeholder adoption of NMR and qNMR, USP Education offers <a href="https://uspharmacopeia.csod.com/catalog/CustomPage.aspx?id=221000380"><strong>free training and courses</strong></a>, including “Drug Quality Control Applications for qNMR.”</p>
<p><em>The integration of USP-ID into Mnova does not imply approval, endorsement, or certification by USP of Mestrelab products, nor does it imply that any other brand or product was judged to be unsatisfactory or inadequate. As a standard setting organization, USP avoids providing endorsements that create conflicts of interest that interfere or appear to interfere with its impartiality and objectivity.</em></p>


Mestrelab qNMR plugin for Mnova software 

Quantitative NMR analysis made easy! A dedicated workflow developed to streamline qNMR.

<h3><strong>Quantitative NMR analysis made easy!</strong></h3>
<p>A wide range of analysis types, from manual to assisted or fully automated batch processing, for all your qNMR concentration and purity determinations.</p>
<h3><strong>A dedicated workflow developed to streamline qNMR!</strong></h3>
<p>Dealing with big batches of samples routinely? Automate your Purity and Concentration data workflows from end to end with our dedicated Mnova Gears solutions. Please check <a href="https://mestrelab.com/software/mnova-gears-purity/"><strong>Gears Purity</strong></a> and <a href="https://mestrelab.com/software/mnova-gears-concentration/"><strong>Gears Concentration</strong></a> for more information.</p>
<blockquote>
<h3><a href="http://www2.mestrelab.com/l/271522/2024-05-02/3p9fs2"><strong>Visit MestreLab Research qNMR product page to learn more!</strong></a></h3>
</blockquote>
<p><strong>Mnova qNMR is FREE FOR ACADEMIC LICENSES with an Mnova NMR license.</strong></p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_q_NMR_plugin_for_Mnova_software_Wide_range_of_quantitative_analysis_from_manual_analysis_to_assisted_automated_batch_processing_ac555ce417.jpg" alt="Mestrelab Research: Mestrelab qNMR plugin for Mnova software - Wide range of quantitative analysis from manual analysis to assisted automated batch processing."/></p>
<h3><strong>What’s new in Mnova qNMR 3.2?</strong></h3>
<p>The new version of this qNMR plugin has been released with Mnova 14.3.2 and brings a number improvements together with its related Gears automation workflows listed below:</p>
<h4><strong>qNMR:</strong></h4>
<ul>
<li>Updated parameter names for References to enhance user-friendliness: Reference, Reference Name, and RN</li>
</ul>
<h4><strong>Gears Purity:</strong></h4>
<ul>
<li>Additional methods for extracting molecular weight<ul>
<li>From the molecule in the document, if it exists</li>
<li>From the SMILES text in the parameters table, if it exists</li>
<li>From “MW” or “Molecular Weight” fields in the parameters, if they exist</li>
</ul>
</li>
</ul>
<h4><strong>Gears Concentration:</strong></h4>
<ul>
<li>Increased reporting choices available</li>
<li>Added units to the average concentration and CCF values in the report</li>
<li>Reconfigured the settings layout dialogue to enhance visualization</li>
</ul>
<h3><strong>qNMR Highlights</strong></h3>
<ul>
<li>Works on the basis of <strong>identified multiplets</strong> for a compound, and the number of Hs for each.</li>
<li>A <strong>“response factor”</strong> is determined for a particular instrument and experimental setup, and is used without further reference.</li>
<li><strong>Automatic detection</strong> of all peaks to be excluded from the analysis: residual protic solvent, water, impurities.</li>
<li>Save and <strong>reuse optimized</strong> analysis <strong>parameters</strong>.</li>
<li>Easily manage <strong>replicate samples</strong>.</li>
<li><strong>Validated</strong> against a dataset that was analysed by hand, by an expert.</li>
<li>For purity, input data for <strong>your own certified reference standard</strong> compounds.</li>
<li>Define a Standard Operating Procedure <strong>(SOP)</strong> that can be used by others.</li>
</ul>
<h3><strong>qNMR Features</strong></h3>
<h4><strong>CONFIGURE THE CONCENTRATION DETERMINATION METHOD</strong></h4>
<p>Configure the concentration determination method to use a <strong>“concentration conversion factor” (CCF)</strong>, an artificial signal, or the residual solvent signal. If necessary, automatically compensate for changes in the receiver gain or number of scans.</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_q_NMR_plugin_for_Mnova_software_CONFIGURE_THE_CONCENTRATION_DETERMINATION_METHOD_a2dfaad039.jpg" alt="Mestrelab Research: Mestrelab qNMR plugin for Mnova software - Configure the concentration determination method"/></p>
<h4><strong>PURITY DETERMINATIONS</strong></h4>
<p>This module uses the Concentration “engine”, and therefore has all its features. However, this capability has been built to make NMR “Purity” (a.k.a. “Potency”) measurements <strong>simple and accurate</strong>. As an aside, the same basic functionality can be used to measure salt ratios, and solvent contamination levels.</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_q_NMR_plugin_for_Mnova_software_PURITY_DETERMINATIONS_60305d42b5.jpg" alt="Mestrelab Research: Mestrelab qNMR plugin for Mnova software - Purity determinations"/></p>
<h4><strong>‘ONE CLICK’ Q-NMR (PURITY)</strong></h4>
<p>Optimised tool to obtain your Purity results in one single click using the <strong>‘Advised Analysis’</strong> button. This feature firstly will find your parameters (molecular weight, sample weight, reference compound etc.) Then it will apply optimized settings to carry out the NMR analysis and finally calculate your compounds purity.</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_q_NMR_plugin_for_Mnova_software_ONE_CLICK_Q_NMR_PURITY_75b5ff015c.jpg" alt="Mestrelab Research: Mestrelab qNMR plugin for Mnova software - ‘One click’ q-NMR (purity)"/></p>
<h4><strong>ASSISTED BY STANDARDIZED OPERATIONS</strong></h4>
<p>By saving a procedure, easily <strong>work with repetitions, or create a SOP for others to always use</strong>. The automatic multiplet selection can make the analysis so simple that the hardest task is entering relevant sample-to-sample specific details!</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_q_NMR_plugin_for_Mnova_software_ASSISTED_BY_STANDARDIZED_OPERATIONS_83ce2ffffe.jpg" alt="Mestrelab Research: Mestrelab qNMR plugin for Mnova software - Assisted by standardized operations"/></p>
<h3><strong>qNMR Users</strong></h3>
<ul>
<li>Active Pharmaceutical Ingredients (APIs)</li>
<li>Drug analysis</li>
<li>Natural products</li>
<li>Pharmaceutical compound libraries</li>
<li>Forensic analysis</li>
<li>Food sciences and many more!</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_q_NMR_plugin_for_Mnova_software_q_NMR_Users_e75d3ba308.jpg" alt="Mestrelab Research: Mestrelab qNMR plugin for Mnova software - qNMR Users."/></p>
<h3><strong>Case Studies</strong></h3>
<h4><a href="https://mestrelab.com/automated-qnmr-data-processing-and-analysis-in-the-behind-the-scenes-of-fragment-based-drug-discovery-case-study/"><strong>Automated qNMR data processing and analysis in the behind the scenes of fragment-based drug discovery</strong></a></h4>
<p>Bringing new drugs into the market is a long, complex process that often requires several years of investigation and considerable human, technological, and economic resources. In the labs of the Cancer Research UK Cancer Therapeutics Unit at The Institute of Cancer Research, London, a Fragment-Based Drug Discovery (FBDD) program has been established for screening and identifying lead compounds with potential therapeutic effects that may serve as starting points for the development of potent drug candidates… <a href="https://mestrelab.com/automated-qnmr-data-processing-and-analysis-in-the-behind-the-scenes-of-fragment-based-drug-discovery-case-study/"><strong>Continue reading</strong></a></p>


Mestrelab NMR Predict plugin for Mnova software

 Accurate prediction of ¹H and ¹³C NMR spectra from a chemical structure. Mnova NMR Predict calculates accurate and precise NMR chemical shifts.

<h3><strong>Accurate prediction of ¹H and ¹³C NMR spectra from a chemical structure.</strong></h3>
<blockquote>
<h3><a href="http://www2.mestrelab.com/l/271522/2024-05-02/3p9fry"><strong>Visit MestreLab Research NMR Predict product page to learn more!</strong></a></h3>
</blockquote>
<p>Mnova NMR Predict calculates accurate and precise NMR chemical shifts using a novel procedure that combines several prediction engines in a constructive way. This method is called <strong><em>Ensemble</em> NMR Prediction</strong> and uses several Machine Learning methods in combination with the well-knonwn Increments and HOSE-code algorithms developed by Modgraph Consultants. Prediction of chemical shifts of other nuclides is also available.</p>
<p>To complement the article about Ensemble NMR Prediction you can also read a blog post about ¹H data <a href="http://nmr-analysis.blogspot.com/2019/05/1h-nmr-prediction-unity-creates-strength.html"><strong>here</strong></a>.</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_NMR_Predict_plugin_for_Mnova_software_Easily_combine_and_compare_experimental_and_predicted_data_as_part_of_your_workflow_1_d382f3c286.jpg" alt="Mestrelab Research: Mestrelab NMR Predict plugin for Mnova software - Easily combine and compare experimental and predicted data as part of your workflow."/></p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_NMR_Predict_plugin_for_Mnova_software_Easily_combine_and_compare_experimental_and_predicted_data_as_part_of_your_workflow_2_54bdb23368.jpg" alt="Mestrelab Research: Mestrelab NMR Predict plugin for Mnova software - Easily combine and compare experimental and predicted data as part of your workflow."/></p>
<h4><strong>NMR Predict Highlights</strong></h4>
<ul>
<li>Compute and display accurate chemical shifts for <strong>¹H</strong>, <strong>¹³C</strong>, and other nuclides (¹¹B, ¹⁵N,¹⁷O, ¹⁹F, ²⁹Si, ³¹P) as well as J(HH), J(HF), J(HP), J(CF) and J(CP).</li>
<li>Predicted ¹H-NMR spectra are synthesized using a rigorous <strong>quantum mechanism</strong> approach that takes into account <strong>strong coupling effects</strong>.</li>
<li>If the experimental spectrum is available, prediction will use the <strong>same experimental conditions</strong> (e.g. solvent and spectral properties: spectral width, spectrometer frequency, chemical shift reference, digital number of points, etc.)</li>
<li><strong>Train your predictions</strong> by building your NMR databases from already assigned molecular structures.</li>
<li>Ability to <strong>drill-down user assigned ¹H and ¹³C</strong> experimental data.</li>
<li>Each predicted value is accompanied by its <strong>confidence interval</strong>.</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_NMR_Predict_plugin_for_Mnova_software_Make_better_decisions_for_your_spectra_faster_80045b0ee3.jpg" alt="Mestrelab Research: Mestrelab NMR Predict plugin for Mnova software - Make better decisions for your spectra faster!"/></p>
<h3><strong>Markets</strong></h3>
<h4><strong>Academic, Government &amp; Industrial</strong></h4>
<ul>
<li>Pharmaceutical, chemical and food industries and QC environments</li>
<li>Research and NMR teaching in Academia</li>
<li>Suitable for individual users, research groups as well as large institutions and companies</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_NMR_Predict_plugin_for_Mnova_software_Users_932a7dd0ef.jpg" alt="Mestrelab Research: Mestrelab NMR Predict plugin for Mnova software - Users."/></p>


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