EU Regulation 396/2005: Pesticide Residue Testing and the Critical Role of QuEChERS Evaporation in Food Safety

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 4th 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>presentation by <strong>MDCW / JEOL</strong> and technical note by <strong>Thermo Fisher Scientific!</strong></p><h3><strong>1. MDCW / JEOL: Flow-Modulated GCxGC-QMS Analysis Without Splitting Off the GC Flow</strong></h3><ul><li>Presentation</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/O_16_Jensen_11e29d5022.pdf"><strong>Full PDF for download</strong></a></li></ul><section><div><div><div><div><div><div><p>This presentation by Kirk Jensen (JEOL USA) explores the feasibility of performing <strong>flow-modulated comprehensive two-dimensional gas chromatography (GC×GC) coupled with quadrupole mass spectrometry (QMS)</strong> without splitting the GC flow, which is traditionally required to protect MS systems from high carrier gas flows. The core concept builds on GC×GC, where compounds are separated using a primary and secondary column connected via a modulator, significantly increasing separation power compared to one-dimensional GC. The presentation contrasts <strong>thermal modulation</strong> (offering sharper peaks and higher theoretical sensitivity but requiring cryogenic cooling) with <strong>flow modulation</strong>, which avoids cryogens, handles volatile analytes well, and is more flexible, but typically demands higher gas flows that standard MS systems cannot tolerate .</p><p>To address this limitation, the study utilizes the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=24&amp;search=JMS-Q1600GC"><strong>JEOL JMS-Q1600GC</strong></a><strong> UltraQuad quadrupole GC-MS system</strong>, which can accept unusually high carrier gas flows (up to ~20 mL/min), enabling direct coupling with a <strong>SepSolve INSIGHT flow modulator</strong> without splitting the effluent . The analytical setup includes dual GC columns (e.g., Zebron ZB-5MSplus for the first dimension and BPX50 for the second), high secondary flow rates (~25 mL/min), and electron ionization (EI) MS detection. Additional system components include optional FID detection, bleed line control, and ChromeSpace software for data processing . This configuration allows full analyte transfer into the MS, eliminating the need for flow splitting and potentially improving detection efficiency.</p><p>Experimental results demonstrate the applicability of this approach to complex mixtures, including a <strong>pesticide mixture containing over 200 compounds</strong> and real-world samples such as perfumes and fuels. The GC×GC-MS system produced detailed two-dimensional chromatograms with high spectral quality, enabling the correct identification of approximately 120 compounds despite relatively moderate spectral match factors . Comparisons at different flow rates (e.g., 25 vs. 50 mL/min) showed that spectral integrity and compound identification remain robust, indicating that higher flow operation does not significantly compromise MS performance.</p><p>In conclusion, the work demonstrates that <strong>flow-modulated GC×GC-QMS without flow splitting is feasible</strong>, provided that the MS system can tolerate high carrier gas flows. While further optimization is needed (e.g., column selection, inlet pressure, and separation conditions), the approach offers a practical alternative to thermal modulation by eliminating cryogens and simplifying operation. Future work will focus on improving sensitivity, optimizing separations, and exploring alternative carrier gases such as hydrogen to reduce costs and expand applicability</p></div></div></div></div></div></div></section><h3><strong>2. Shimadzu: Detailed Hydrocarbon Analysis by Nexis GC-2030 Using ASTM D6730</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_01_00863_en_eb633bc741.pdf"><strong>Full PDF for download</strong></a></li></ul><h5><strong>User Benefits</strong></h5><ul><li>Detailed compositional analysis of gasoline in accordance with ASTM D6730 is feasible using the Nexis GC-2030.&nbsp;</li><li>By employing PONAsolution, a PONA/DHA analysis software, laborious identification tasks can be reduced, and quantitation calculations and report generation can be performed automatically.</li></ul><p>ASTM D6730 specifies the analysis of hydrocarbons in gasoline and oxygenates such as ethanol, methyl tert-butyl ether (MTBE), and ethyl tert-butyl ether (ETBE) over a boiling point range up to 225 ̊C. Identification and quantification of individual compounds in gasoline are critically important for refinery process control and product quality assurance. In this application news, we report compositional analysis of gasoline conforming to ASTM D6730 using the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=Nexis+GC-2030"><strong>Nexis GC-2030 gas chromatograph</strong></a>. Gasoline typically comprises over 100 hydrocarbons, making identification tasks highly complex; however, PONAsolution, a PONA/DHA analysissoftware,simplifies this process.</p><h4><strong>PONAsolution</strong></h4><p>PONAsolution Ver.6 provides retention index libraries for each relevant standard (ASTM D6730, D6729, D5134, D6733). Identification of n-alkanes automatically corrects the retention times of the remaining several hundred components, thus streamlining the identification process. When only a specific retention region requires adjustment, the two-point identification function is useful (Fig. 1). In the two-point identification procedure, reference and sample chromatograms are compared while assigning corresponding peaks. First, click on an identified component mark in the reference data (Fig. 1, a), then click the matching sample peak (Fig. 1, b). Repeat this for a second pair of peaks. The retention times of components between these two anchor points are then automatically corrected.</p><h4><strong>Conclusion</strong></h4><p>Compositional analysis of gasoline in accordance with ASTM D6730 was performed. The combination of SH PONA Tuning Column and SH-1 PONA main column enabled separation of compounds with closely spaced retention times. Moreover, use of PONAsolution software greatly simplifies complex identification tasks.</p><h3><strong>3. Thermo Fisher Scientific: Fiber optic probes add flexibility to Raman chemical analysis</strong></h3><ul><li>Technical note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/drx3_flex_tech_note_tn54708_bebb56b870.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Fourier Transform Infrared Spectroscopy (FTIR) and Raman Spectroscopy are non-destructive analytical techniques that rely on the interaction of electromagnetic radiation with molecular vibrations to provide information about the chemical composition and structure of a sample. Despite their similarities, there are some distinct differences between the two techniques. In principle, FTIR is based on the absorption of infrared radiation by molecules and measures changes in dipole moment during molecular vibrations. Raman spectroscopy, on the other hand, is based on the inelastic scattering of monochromatic light and measures changes in polarizability during molecular vibrations.&nbsp;</p><p>When applied to bulk chemical analysis, both FTIR and Raman spectroscopy can be used to analyze solids, liquids, and gases, but the nature of Raman spectroscopy lends some unique sampling advantages. Additionally, Raman often requires little to no sample preparation. Presented herein are application examples that highlight some of the sampling advantages of Raman spectroscopy. All the spectral data in this technical note were collected using a <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2238"><strong>Thermo Scientific™ DXR3 Flex Raman Spectrometer</strong></a> equipped with a fiber optic probe. (Fiber optics are readily available for Raman spectroscopy because of the use of visible and NIR light and do not require the exotic materials associated with FTIR fiber optics.) Preliminary tests for all samples were carried out using both 532 nm and 785 nm excitations, and it was determined that the 785 nm laser set gave an overall better balance between fluorescence and Raman scattering efficiency.</p><h4><strong>Summary&nbsp;</strong></h4><p>In this technical note, the analyses of a variety of samples by Raman spectroscopy are demonstrated. All samples were analyzed without sample preparation.&nbsp;</p><ul><li>Precise and localized analysis at the focal point of the Raman-exciting laser allows sampling through glass bottles, blister packaging and plastic containers, which eliminates possible cross contamination and analyst exposure to hazardous materials. The contributions from the packaging and containers depend on the type of container material, the container thickness, and the materials’ chemical compositional complexity, but these contributions can be readily subtracted out when needed.&nbsp;</li><li>Water is a weak Raman scatterer. Raman therefore has reduced water sensitivity, making it a preferred technique for aqueous solution analysis over FTIR. As demonstrated in the analysis of an energy drink, the Raman bands from water can be subtracted from the spectrum of the aqueous solution, leading to the identification of the components of the solution.&nbsp;</li><li>Raman spectroscopy is well suited for the analysis of inorganic materials, especially in identifying the crystal phases and polymorphs, as demonstrated by the analyses of minerals and pigments in a painting.&nbsp;</li><li>Fiber optic probes provide flexibility and ease of maneuverability. This is particularly advantageous when analyzing samples that are difficult to access or manipulate, such as large containers, geological samples and paintings</li></ul><p>The DXR3 Flex has multiple sampling options available. A properly configured fiber-optic probe is arguably the most versatile accessory for the analysis of bulk solids and liquids. The advantages, both from those inherent to Raman spectroscopy and those resulting from the use of fiber optic probe, provide opportunities for a wide variety of different applications when using the DXR3 Flex Raman Spectrometer.</p>

News from LabRulezGCMS Library - Week 19, 2026

<p><strong>🎤Francis Femi Oloy</strong></p><p><strong>In this episode of Concentrating on Chromatography, David speaks with Francis Femi Oloy about using chromatography to uncover hidden pollutants in real-world water systems.</strong></p><p>Femi’s team analyzed polychlorinated biphenyls (PCBs) in six major rivers in southwestern Nigeria — compounds that were banned decades ago but still persist in the environment. Using a workflow that many analytical labs will recognize — liquid–liquid extraction, cleanup, rotary evaporation, nitrogen blowdown, and GC-ECD detection — they quantified 25 PCB congeners at trace levels and linked the results to ecological and human health risk.</p><h4><strong>In this conversation, we cover:</strong></h4><ul><li>Why legacy pollutants like PCBs still show up today</li><li>Choosing GC-ECD vs LC-MS for halogenated compounds</li><li>Liquid–liquid extraction and matrix cleanup strategies</li><li>Why sample concentration is critical for dilute environmental samples</li><li>How rotovap + nitrogen blowdown work together without losing volatile analytes</li><li>Seasonal trends (why wet season levels were higher)</li><li>Translating concentration data into meaningful risk assessments</li></ul><h3><strong>Video Transcription</strong></h3><section><div><div><div><div><div><div><p><strong>Persistent organic pollutants</strong> such as polychlorinated biphenyls (<strong>PCBs</strong>) remain a significant environmental concern despite decades of regulatory restrictions. In this interview, Francais Femi Oloy discusses the environmental and analytical challenges associated with monitoring PCB contamination in rivers of southwestern Nigeria, a rapidly industrializing region where urban growth, industrial activity, agriculture, and dense populations intersect with extensive aquatic systems.</p><p>Oloy explains that his interest in environmental contaminant analysis emerged from observing unexplained health problems and environmental degradation while growing up in Nigeria. This motivated his transition into organic and environmental chemistry, with a focus on identifying pollutants present in drinking water, agricultural soils, and food systems. Southwestern Nigeria, particularly the Lagos region, represents a critical environmental monitoring area due to intense industrial development, shipping activity, and widespread human dependence on rivers for domestic use, agriculture, and fishing.</p><p>Although PCBs are considered “<strong>legacy pollutants</strong>” and are no longer intentionally produced, the interview highlights why they continue to persist in aquatic environments. Old electrical transformers and aging industrial equipment still contain PCB residues, while historical contamination stored in river sediments can become remobilized during flooding, dredging, or sediment disturbance. Because PCBs are hydrophobic and resistant to degradation, they preferentially accumulate in sediments and bioaccumulate through aquatic food chains, creating long-term environmental and human exposure risks.</p><p>A major focus of the discussion centers on the analytical workflow used for PCB determination in environmental water samples. Composite river water samples were collected in amber glass bottles to avoid contamination and photodegradation, preserved with sodium azide to minimize microbial activity, and stored under cooled conditions prior to extraction. The analytical protocol employed <strong>liquid–liquid extraction</strong> using dichloromethane (DCM) and hexane to recover both polar and nonpolar PCB congeners. Oloy emphasizes that liquid–liquid extraction was selected over solid-phase extraction (SPE) because of concerns about congener retention within sorbent materials and clogging issues associated with large-volume environmental samples.</p><p>Following extraction, concentration and cleanup represented critical analytical stages due to the trace-level occurrence and volatility of PCBs. Silica and alumina cleanup procedures were used to remove matrix interferences prior to instrumental analysis. The concentration workflow combined rotary evaporation for bulk solvent reduction with nitrogen blowdown for final volume reduction to less than 1 mL, while carefully avoiding excessive temperature or complete dryness to minimize analyte loss. Oloy repeatedly stresses that improper concentration procedures are among the most common causes of analytical failure in PCB analysis.</p><p>For instrumental determination, the study utilized <strong>gas chromatography coupled with electron capture detection (GC-ECD)</strong> rather than LC-MS or GC-MS. According to Oloy, GC was preferred because PCBs are sufficiently volatile for gas chromatographic separation, while ECD provided superior sensitivity and selectivity for chlorinated compounds at environmentally relevant concentrations. The interview also discusses analytical validation strategies, including the use of surrogate standards to assess <strong>recoveries,</strong> which ranged from approximately <strong>85% to 114%</strong>, and signal-to-noise-based determination of detection limits.</p><p>The study further examined <strong>seasonal variations in PCB concentrations</strong>, revealing <strong>higher levels during the wet season</strong>. This observation was attributed to rainfall-driven runoff from contaminated infrastructure, sediment resuspension, and lower temperatures that reduce volatilization losses. To communicate toxicological relevance beyond simple concentration reporting, the researchers also calculated <strong>toxic equivalency values (TEQs)</strong>, converting mixtures of PCB congeners into biologically meaningful toxicity estimates comparable to dioxin toxicity metrics.</p><p>Beyond environmental monitoring, Oloy highlights broader research interests focused on <strong>pollutant remediation and sustainable environmental protection</strong>. His group is also involved in developing catalytic materials capable of degrading or removing persistent contaminants from environmental systems. Throughout the discussion, he emphasizes that analytical chemistry plays a central role not only in detecting pollutants, but also in enabling prevention, remediation, and long-term environmental management strategies.</p></div></div></div></div></div></div></section><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><blockquote><h4><strong>Concentrating on Chromatography Podcast</strong></h4><p>Dive into the frontiers of chromatography, mass spectrometry, and sample preparation with host David Oliva. Each episode features candid conversations with leading researchers, industry innovators, and passionate scientists who are shaping the future of analytical chemistry. From decoding PFAS detection challenges to exploring the latest in AI-assisted liquid chromatography, this show uncovers practical workflows, sustainability breakthroughs, and the real-world impact of separation science. Whether you’re a chromatographer, lab professional, or researcher you'll discover inspiring content!</p><p>You can find <strong>Concentrating on Chromatography Podcast </strong>in podcast apps:</p><ul><li><a target="_blank" rel="noopener noreferrer" href="https://open.spotify.com/show/1wZg67rCjoGju4yhqxI3tL"><strong>Spotify</strong></a></li><li><a target="_blank" rel="noopener noreferrer" href="https://podcasts.apple.com/tz/podcast/concentrating-on-chromatography/id1788429185"><strong>Apple podcast</strong></a></li><li><a target="_blank" rel="noopener noreferrer" href="https://podscan.fm/podcasts/concentrating-on-chromatography"><strong>podscan</strong></a></li></ul><p>and on <a target="_blank" rel="noopener noreferrer" href="https://www.youtube.com/@ChromatographyTalk/videos"><strong>YouTube channel</strong></a></p></blockquote>

Tracking Toxic PCBs in River Water using Gas Chromatography–Electron Capture Detection

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Wiley KnowItAll Analytical Edition Software

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<blockquote><p>Unlock a broader spectrum of possibilities with Wiley SmartSpectra Databases, enhancing your chemical compound coverage to ensure more accurate and comprehensive unknown identification.</p><p><strong>More information on the Wiley Science Solutions website: </strong><a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/solutions/technique/raman/wiley-smartspectra-raman-database-collection/"><strong>Wiley SmartSpectra Raman Database Collection</strong></a></p></blockquote><p data-start="0" data-end="254">The <strong data-start="4" data-end="52">Wiley SmartSpectra Raman Database Collection</strong> offers access to <strong data-start="70" data-end="101">33,163 high-quality spectra</strong> for identifying unknown compounds and enhancing analytical workflows. Built on <strong data-start="181" data-end="210">Wiley’s trusted databases</strong>, it ensures scientifically sound results.</p><h5><strong>Key Benefits:</strong></h5><ul data-start="276" data-end="738" data-is-only-node="" data-is-last-node=""><li data-start="276" data-end="352">Aids in identifying rare compounds when empirical databases lack matches</li><li data-start="353" data-end="438">Supports <strong data-start="364" data-end="399">functional group classification</strong>, excelling with <strong data-start="416" data-end="436">rigid structures</strong></li><li data-start="439" data-end="530">Derived from <strong data-start="454" data-end="497">Wiley’s high-quality empirical datasets</strong>, including <strong data-start="509" data-end="528">Sadtler spectra</strong></li><li data-start="531" data-end="599">Covers a wide range of compound classes for diverse applications</li><li data-start="600" data-end="689">Includes <strong data-start="611" data-end="623">metadata</strong> (physical properties, chemical structures) for precise searches</li><li data-start="690" data-end="738" data-is-last-node=""><strong data-start="692" data-end="738" data-is-last-node="">Validated by Subject Matter Experts (SMEs)</strong></li></ul><h4><strong>So, just how much can the SmartSpectra database expand your compound coverage?</strong></h4><p>The <strong data-start="4" data-end="20">SmartSpectra</strong> database accelerates <strong data-start="42" data-end="69">spectral identification</strong> by expanding <strong data-start="83" data-end="113">chemical compound coverage</strong>. As shown, <strong data-start="125" data-end="152">SmartSpectra data (red)</strong> extends the <strong data-start="165" data-end="183">chemical space</strong> of the <strong data-start="191" data-end="219">empirical dataset (blue)</strong>, significantly increasing compound coverage.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Wiley_Wiley_Smart_Spectra_Raman_Database_Collection_Wiley_Raman_empirical_data_only_blue_Smart_Spectra_Raman_data_included_red_da42d540b6.jpg" alt="Wiley: Wiley SmartSpectra Raman Database Collection - Wiley Raman empirical data only (blue), SmartSpectra Raman data included (red)."></p><h4><strong>Applications</strong></h4><p data-start="19" data-end="229">Use the <strong data-start="27" data-end="43">SmartSpectra</strong> collection with <strong data-start="60" data-end="83">empirical databases</strong> for <strong data-start="88" data-end="110">Raman spectroscopy</strong>.</p><h4><strong>Trusted Data</strong></h4><p data-start="250" data-end="471" data-is-last-node="" data-is-only-node=""><strong data-start="250" data-end="259">Wiley</strong> is a leading source for spectral data. Its <strong data-start="303" data-end="324">Sadtler databases</strong> undergo <strong data-start="333" data-end="363">rigorous quality protocols</strong>, from <strong data-start="370" data-end="414" data-is-only-node="">data acquisition to database development</strong>. All partner data is thoroughly vetted before inclusion.</p><blockquote><p><i>KnowItAll is a trademark of John Wiley &amp; Sons, Inc. in certain jurisdictions.</i></p><p><i>Subscription content is subject to change as data may be added or deleted from collections periodically.</i></p></blockquote><h3><strong>Databases Included</strong></h3><p><strong>Subscription includes access to 11 databases including:</strong></p><ul><li>Wiley SmartSpectra Raman Database of General Compounds (24,585 spectra)</li><li>Wiley SmartSpectra Raman Database of Biochemicals (59 spectra)</li><li>Wiley SmartSpectra Raman Database of Chemical Standards (6,458 spectra)</li><li>Wiley SmartSpectra Raman Database of Drugs (130 spectra)</li><li>Wiley SmartSpectra Raman Database of Dyes (36 spectra)</li><li>Wiley SmartSpectra Raman Database of Explosives and Hazmat Compounds (51 spectra)</li><li>Wiley SmartSpectra Raman Database of Food Related Compounds (277 spectra)</li><li>Wiley SmartSpectra Raman Database of Hydrocarbons (527 spectra)</li><li>Wiley SmartSpectra Raman Database of Industrial Compounds (439 spectra)</li><li>Wiley SmartSpectra Raman Database of Pollutants (449 spectra)</li><li>Wiley SmartSpectra Raman Database of Monomers (152 spectra)</li></ul><h3><strong>Additional information</strong></h3><p>This SmartSpectra library contains the following valuable metadata to help you narrow and refine your search results:</p><ul><li>Chemical Structure</li><li>Chemical Name</li><li>Exact Mass</li><li>Formula</li><li>IUPAC InChI/InChIKey</li><li>Molecular Weight</li><li>Nominal mass</li><li>Spectrum/Structure Validation Score</li></ul><h3><strong>Compatibility</strong></h3><ul><li>Recommended as a supplement to the <i>KnowItAll IR Spectral Library</i> collection of curated empirical data.</li><li>For use with <i>KnowItAll 2024</i> software.</li><li>KnowItAll software is compatible with most major instrument formats. For full <i>KnowItAll</i> file format compatibility information, please visit <a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/compatibility/">sciencesolutions.wiley.com/compatibility</a>.</li></ul>

Mestrelab Mnova Gears - Chrom Cal software

Chrom Cal is an advanced software solution developed by Mestrelab Research to automate and streamline the creation of calibration curves for accurate chromatographic quantitation

<h4><strong>Automated evaluation and generation of calibration curves for multiple compounds</strong></h4><p data-start="0" data-end="639"><strong data-start="0" data-end="13">Chrom Cal</strong> is an advanced software solution developed by Mestrelab Research to <strong>automate</strong> and <strong>streamline the creation of calibration curves for accurate chromatographic quantitation</strong>. Fully integrated within the Mnova suite, Chrom Cal efficiently processes spectral datasets, plots integration areas against known analyte concentrations, performs statistical analyses to fit calibration lines, validates results based on pre-set criteria, and generates automatic reports and result files for downstream quantitation. This comprehensive approach enhances both efficiency and accuracy, effectively handling multiple compounds simultaneously.</p><h4><strong data-start="641" data-end="654">Benefits:</strong></h4><ul><li><strong>Easy generation of calibration curves </strong>for all the compounds in one run.</li><li><strong>Huge time saving</strong> <strong>on result reviewing</strong>, enabling a review-by-exception strategy.</li><li><strong>Better understanding and revision of the results</strong> taking into account the spectral context.</li><li><strong>Seamless transfer of calibration results to downstream analyses</strong>, avoiding transcription errors.</li></ul><h4><strong>Features:</strong></h4><h5><strong data-start="1039" data-end="1108">Automatic pick-up and grouping of spectral datasets for analysis</strong></h5><p data-start="1039" data-end="1542">Chrom Cal is fully integrated in Mnova and can handle spectral datasets, extracting the information needed for calculating calibration curves without the need for data transcription into third-party software or spreadsheets. After data ingestion, Chrom Cal can detect and group samples from different compounds automatically based on an input CSV file, allowing calibration curves for those compounds to be generated in a single run.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Cal_Automatic_pick_up_and_grouping_of_spectral_datasets_for_analysis_f4dab8cce6.webp" alt="Mestrelab Research: Mestrelab Mnova Gears - Chrom Cal - Automatic pick-up and grouping of spectral datasets for analysis" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Cal_Automatic_pick_up_and_grouping_of_spectral_datasets_for_analysis_f4dab8cce6.webp 182w," sizes="100vw" width="1282" height="1100"></p><h5><strong data-start="1546" data-end="1659">Powerful algorithms to fit calibration curves and evaluate results based on pre-defined quality requirements</strong></h5><p data-start="1546" data-end="2109">Chrom Cal processes spectral data, integrates compound peaks, and fits calibration curves to data points in a fully automated fashion. Acceptance criteria, such as R² value thresholds or slope ranges, and cross-validation rules can be pre-defined in the method and evaluated at the end of the analysis to approve or reject calibration results. This allows control over the quality and linearity of results and speeds up the result reviewing process.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Cal_Powerful_algorithms_to_fit_calibration_curves_and_evaluate_results_based_on_pre_defined_quality_requirements_65569ca27a.webp" alt="Mestrelab Research: Mestrelab Mnova Gears - Chrom Cal - Powerful algorithms to fit calibration curves and evaluate results based on pre-defined quality requirements" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Cal_Powerful_algorithms_to_fit_calibration_curves_and_evaluate_results_based_on_pre_defined_quality_requirements_65569ca27a.webp 245w," sizes="100vw" width="1448" height="910"></p><h5><strong data-start="2113" data-end="2150">Live results in tables and plots</strong></h5><p data-start="2113" data-end="2622">Calibration and validation results are displayed in a result viewer that allows both global and detailed review of the data. Users can navigate between compounds to check standard curve plots and parameters. Each data point on the graph is dynamically linked to results tables and spectra. Users can zoom in or out on the plot, include or exclude samples from the analysis, or correct peak assignments or integrations when needed, with results automatically recalculated.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Cal_Live_results_in_tables_and_plots_a3b64eaabb.webp" alt="Mestrelab Research: Mestrelab Mnova Gears - Chrom Cal - Live results in tables and plots" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Cal_Live_results_in_tables_and_plots_a3b64eaabb.webp 245w," sizes="100vw" width="1328" height="827"></p><h5><strong data-start="2626" data-end="2687">Multiple analysis outputs nicely generated and organized</strong></h5><p data-start="2626" data-end="3043">Chrom Cal generates automatic CSV, Mnova, PDF, and HTML reports with calibration and validation results, saved in chosen locations along with metadata, logs, and settings, improving data management. Calibration results in JSON files feed downstream quantitative analysis, allowing extraction without manual transcription, reducing errors, and saving time.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Cal_Multiple_analysis_outputs_nicely_generated_and_organized_86d47119e2.webp" alt="Mestrelab Research: Mestrelab Mnova Gears - Chrom Cal - Multiple analysis outputs nicely generated and organized" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Cal_Multiple_analysis_outputs_nicely_generated_and_organized_86d47119e2.webp 245w," sizes="100vw" width="1153" height="709"></p>

Mestrelab Mbook 4.0 

Mbook, a powerful Electronic Laboratory Notebook (ELN), is designed specifically for chemists, providing a streamlined solution for managing experimental data.

<p class="cke-user_style-important"><strong>Designed by chemists, for chemists</strong></p><p>In today's chemistry labs, efficiency, data security, and seamless collaboration are essential for success. <a target="_blank" rel="noopener noreferrer" href="https://mestrelab.com/main-product/mbook-chemistry?utm_source=adv&amp;utm_medium=labrulez&amp;utm_campaign=mar&amp;utm_term=mbook&amp;utm_content=blogpost"><strong>Mbook</strong></a>, a powerful Electronic Laboratory Notebook (ELN), is designed specifically for chemists, providing a streamlined solution for managing experimental data, analytical results, team coordination, stockroom inventory, and overall workflow efficiency.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mbook_Header_Image_e5fa76cd18.jpg" alt="Mestrelab Research: Mbook 4.0" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mbook_Header_Image_e5fa76cd18.jpg 242w," sizes="100vw" width="1406" height="906"></p><h4><strong>Why choose Mbook?</strong></h4><p>Mbook 4.0 is more than just an ELN for recording your reactions, projects, or experiments—it offers advanced capabilities to optimize your laboratory management, including:</p><ul><li>Experiment witnessing for enhanced supervision and confidence</li><li>COSHH assessments to simplify chemical safety management</li><li>Comprehensive inventory management with a Compound DB of over 2,500 preloaded compounds</li><li>Customizable Stockroom with PDF exportable options</li><li>Bottle consumption and tracking for accurate inventory control</li><li>Customizable Reports for actionable insights</li><li>Integrated raw data processing and analysis powered by Mnova 15.1</li><li>In-app messaging system for seamless communication</li><li>Advanced experiment write-up section for detailed documentation<br>…and much more!</li></ul><h4><strong>What’s New in Mbook 4.0?</strong></h4><p>Mbook continues to evolve with cutting-edge features and improvements. <strong>Mbook 4.0 is now available</strong>, bringing enhanced usability, performance upgrades, and deeper integration with advanced analytical tools. Explore its powerful features today!<br>Start optimizing your lab workflow today! <a target="_blank" rel="noopener noreferrer" href="https://mestrelab.com/mbook-trial"><strong>Click here </strong></a>to begin your free trial of Mbook.</p>

Mestrelab Mnova Hub software

Mnova Hub is a data browser that connects to various data providers and allows you to seamlessly retrieve, modify, and store data from within Mnova.

<p><strong>Streamlining Data Access and Exploration through Seamless Integration</strong></p><p>Spectral data is often scattered across diverse file systems and cloud-based repositories and is difficult to access. Mnova Hub is a data browser that connects to various data providers and allows you to seamlessly retrieve, modify, and store data from within Mnova, offering a centralized platform for exploration and analysis.</p><h4><strong data-start="641" data-end="654">Benefits:</strong></h4><ul><li>Seamlessly push and pull data from various providers using our unique data browser tool.</li><li>Cut out the middleman! Forget about manually downloading data; open and view it directly within Mnova.</li><li>Do not compromise security for easy data browsing; enjoy the ‘best of both worlds’ by effortlessly navigating secure data platforms.</li></ul><h4><strong>Features:</strong></h4><h5><strong data-start="1039" data-end="1108">Connection to various data providers</strong></h5><p>Mnova Hub provides easy and safe connections to various data sources, including databases (SQL and MnDB), Scientific Data Management Systems and data hubs (LOGS, ZONTAL), TopSpin (part of the Bruker Chemist Suite), and file systems. Each provider has a unique setup dialog that allows for customized configuration. Its flexible design ensures that integrating new providers is easily achievable.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Hub_Connection_to_various_data_providers_ecc1b930ce.webp" alt="Mestrelab Research: Mestrelab Mnova Hub - Connection to various data providers." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Mestrelab_Mnova_Hub_Connection_to_various_data_providers_ecc1b930ce.webp 245w," sizes="100vw" width="1104" height="641"></p><h5><strong data-start="1546" data-end="1659">Data searches and filtering</strong></h5><p>Mnova Hub has a configurable results display table that adapts to your preferences, allowing you to preview data, sort and filter results using available metadata filters, and fine-tune your search. This enables you to quickly and efficiently identify relevant datasets.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Hub_Data_searches_and_filtering_fd7c371f66.webp" alt="Mestrelab Research: Mestrelab Mnova Hub - Data searches and filtering" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Mestrelab_Mnova_Hub_Data_searches_and_filtering_fd7c371f66.webp 245w," sizes="100vw" width="1196" height="694"></p><h5><strong data-start="2113" data-end="2150">Seamless Data Management with Cloud Advantages</strong></h5><p>Mnova Hub offers a seamless experience for opening and saving data with just one step, akin to managing files on a local file system. With Mnova Hub, you no longer need to compromise between the convenience of local file handling and the advanced security, accessibility, and searchability features of cloud storage.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Hub_Seamless_Data_Management_with_Cloud_Advantages_8b8effce32.webp" alt="Mestrelab Research: Mestrelab Mnova Hub - Seamless Data Management with Cloud Advantages." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Mestrelab_Mnova_Hub_Seamless_Data_Management_with_Cloud_Advantages_8b8effce32.webp 245w," sizes="100vw" width="1104" height="640"></p>

Mestrelab Mnova ElViS software

By integrating Mnova ElViS into your analytical workflows, you can enhance the efficiency and accuracy of your spectroscopic data analysis across a wide range of techniques.

<h4><strong>Visualize, process, analyze and report various electronic and vibrational spectroscopic techniques</strong></h4><p>Carry out the analysis of various optical spectroscopy data including ultraviolet and visible (UV/Vis), near and mid infrared (NIR/MIR), Raman, fluorescence, and other spectroscopic methods operating in the whole region of wavelength from 100 nm to 100 µm.</p><h4><strong data-start="641" data-end="654">Benefits:</strong></h4><ul><li>Spectroscopic processing and analysis of ultraviolet and visible (UV/Vis), near and mid infrared (NIR/MIR), Raman, fluorescence methods.</li><li>Vendor and Operating System agnostic, supports most data file formats.</li><li>Wide range of processing functions, including a dynamic processing template.</li><li>Manual and automatic peak picking analysis.</li><li>Data Analysis of stacked/arrayed spectra.&nbsp;</li></ul><h4><strong>Features:</strong></h4><h5><strong data-start="1039" data-end="1108">PLS-Based Baseline Correction Tool (IarPLS)</strong></h5><p>To improve the processing of electronic and vibrational spectroscopy data, Mnova 15 introduces an enhanced PLS-based baseline correction tool, IarPLS (penalized-least-squares based). It now features an automatic button to compute the near-optimal asymmetry parameter.&nbsp;</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_EI_Vis_PLS_Based_Baseline_Correction_Tool_Iar_PLS_f3180f6927.webp" alt="Mestrelab Research: Mnova EIVis - PLS-Based Baseline Correction Tool (IarPLS)." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Mnova_EI_Vis_PLS_Based_Baseline_Correction_Tool_Iar_PLS_f3180f6927.webp 245w," sizes="100vw" width="1500" height="845"></p><h5><strong>Normalization Processing Modes</strong></h5><p>Three Normalization Processing modes, namely Largest Peak, Integral and Vector Length are available in Mnova 15. These three features aim to simplify the baseline correction process, streamline your workflow, and provide a rapid method for normalizing data to address quantitative issues.&nbsp;</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_EI_Vis_Normalization_Processing_Modes_675cb7c407.webp" alt="Mestrelab Research: Mnova EIVis - Normalization Processing Modes" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Mnova_EI_Vis_Normalization_Processing_Modes_675cb7c407.webp 245w," sizes="100vw" width="1500" height="844"></p><h5><strong>Electronic and Vibrational Spectroscopies supported file formats</strong></h5><p>Mnova ElViS supports the most frequently used data file formats for these analytical techniques, including import and export of single and multi-column matrix-like spectra (i.e., ASCII XY and XYY, as .txt or .csv files). Supported formats include SPC (Galactic), JCAMP-DX, OPUS (Bruker), SPA and SPG (Omnic), Perkin Elmer's .sp files, and ASCII (XY and XYY).</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_EI_Vis_Electronic_and_Vibrational_Spectroscopies_supported_file_formats_bb6afc3eab.webp" alt="Mestrelab Research: Mnova EIVis - Electronic and Vibrational Spectroscopies supported file formats" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Mnova_EI_Vis_Electronic_and_Vibrational_Spectroscopies_supported_file_formats_bb6afc3eab.webp 245w," sizes="100vw" width="1500" height="910"></p><h5><strong>Manual &amp; automatic spectral analysis</strong></h5><p>Mnova ElViS provides both manual and automatic peak picking, offering flexibility and convenience in your spectral analysis. It also features advanced tools for the analysis of stacked or arrayed spectra, ensuring thorough data evaluation and interpretation for all your spectral needs.&nbsp;</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_EI_Vis_Manual_and_automatic_spectral_analysis_e24a19a151.webp" alt="Mestrelab Research: Mnova EIVis - Manual &amp; automatic spectral analysis" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Mnova_EI_Vis_Manual_and_automatic_spectral_analysis_e24a19a151.webp 240w," sizes="100vw" width="940" height="611"></p><h5><strong>Main processing features</strong></h5><p>Mnova ElViS comes with a range of useful processing features, including Multiplicative Scatter Correction, Probabilistic Quotient Normalization, Baseline correction (both automatic IarPLS and tailored Multipoint Baseline Correction), several smoothing techniques (such as Savitzky-Golay, Nonlocal Means, Exponential), normalization and Standard Normal Variate (SNV), derivatives, and units conversion between absorbance and transmittance.<br><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_EI_Vis_Main_processing_features_bc6eb64b99.webp" alt="Mestrelab Research: Mnova EIVis - Main processing features" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Mnova_EI_Vis_Main_processing_features_bc6eb64b99.webp 245w," sizes="100vw" width="1074" height="581"></p>

Mestrelab Mnova IUPAC Name software

Mnova IUPAC Name quickly generates IUPAC names for molecular structures within Mnova documents

<h4><strong>Generate the IUPAC name for your molecular structures</strong></h4><p><strong>Mnova IUPAC</strong> Name quickly generates IUPAC names for molecular structures within Mnova documents, making it an essential tool for organic chemists. With just one click, you can name any molecular structure. The tool also supports full automation, allowing entire compound libraries to be named in minutes. For more details, explore the Mnova Gears IUPAC Name solution.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_IUPAC_8e9ddfe661.webp" alt="Mestrelab Research: Mnova IUPAC Name" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Mnova_IUPAC_8e9ddfe661.webp 228w," sizes="100vw" width="1244" height="853"></p><p><strong>What’s IUPAC Name?</strong></p><p>The International Union of Pure and Applied Chemistry (<strong>IUPAC</strong>) is the world authority on chemical nomenclature and terminology, including the naming of new elements in the periodic table; on standardized methods for measurement; and on atomic weights, and many other critically-evaluated data.</p><p>IUPAC is the universally-recognized authority on chemical nomenclature and terminology and two IUPAC bodies take leading roles in this activity: Division VIII – Chemical Nomenclature and Structure Representation and the Inter-divisional Committee on Terminology, Nomenclature, and Symbols.</p><p><a target="_blank" rel="noopener noreferrer" href="https://iupac.org/"><strong>Read more about IUPAC here.</strong></a></p><h4><strong data-start="641" data-end="654">Benefits:</strong></h4><ul><li>One-click generation of IUPAC names within Mnova software.</li><li>Phane nomenclature for precise naming of complex molecular structures.</li><li>Generates Preferred IUPAC Names (PIN) for all classes of parent hydrides, including acyclic, monocyclic, polyalicyclic, spiro, fused, and bridged ring systems.</li><li>Works with a smaller library of functional groups and advanced algorithms for correct IUPAC combination.&nbsp;</li></ul>

Mestrelab Mnova Advanced Chemometrics software

Leverage sophisticated multivariate analysis tools such as PCA, PLS, and SIMCA for in-depth data exploration, regression, and classification.

<h4><strong>Advanced Chemometrics for Enhanced Data Analysis</strong></h4><p>Leverage sophisticated multivariate analysis tools such as <strong>PCA, PLS, and SIMCA</strong> for in-depth data exploration, regression, and classification. The user-friendly interface ensures seamless integration of spectral data with analysis results, making it ideal for advanced users seeking powerful chemometric techniques for comprehensive data analysis.</p><h4><strong data-start="641" data-end="654">Benefits:</strong></h4><ul><li><strong>All-in-One Solution</strong>: Offers seamless spectral processing, binning, and analysis with just a few clicks, simplifying workflows and managing complex data efficiently in a single platform.</li><li><strong>Incorporates Recognized Methods:</strong> Includes PCA, PLS, and SIMCA for advanced data analysis and unsupervised chemometrics.</li><li><strong>Powerful and Intuitive Interface:</strong> Provides a user-friendly design for a streamlined analysis experience.</li><li><strong>Improved Classification and Prediction</strong>: Classifies samples with SIMCA and builds predictive models using PLS.</li><li><strong>Noise and Outlier Reduction</strong>: Effectively reduces noise and detects outliers, ensuring accurate and reliable results.</li><li><strong>Expandable Plugin:</strong> Features Higher Order Structure (HOS) capabilities, powered by Mnova BioHOS.&nbsp;</li></ul><h4><strong>Features:</strong></h4><h5><strong>New MCR Tool for Peak Purity Assessment in LCMS Data</strong></h5><p>Introduces an MCR tool based on the MCR-ALS algorithm for peak purity assessment, providing comprehensive tables and plots to streamline LCMS data analysis and enhance decision-making. This tool is available with the Advanced Chemometrics or BioHOS plugins and requires an MSChrom plugin license.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_Advanced_Chemometrics_New_MCR_Tool_for_Peak_Purity_Assessment_in_LCMS_Data_94993e71c3.webp" alt="Mestrelab Research: Mnova Advanced Chemometrics - New MCR Tool for Peak Purity Assessment in LCMS Data" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Mnova_Advanced_Chemometrics_New_MCR_Tool_for_Peak_Purity_Assessment_in_LCMS_Data_94993e71c3.webp 245w," sizes="100vw" width="1920" height="1200"></p><h5><strong>Enhanced Data Analysis with Partial Least Squares (PLS) Regression</strong></h5><p>Facilitates comprehensive analysis and accurate prediction of dependent variables from independent variables (such as binned spectra), while also providing intuitive graphical evaluation tools for deeper insights.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_Advanced_Chemometrics_Enhanced_Data_Analysis_with_Partial_Least_Squares_PLS_Regression_7363eca35a.webp" alt="Mestrelab Research: Mnova Advanced Chemometrics - Enhanced Data Analysis with Partial Least Squares (PLS) Regression" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Mnova_Advanced_Chemometrics_Enhanced_Data_Analysis_with_Partial_Least_Squares_PLS_Regression_7363eca35a.webp 211w," sizes="100vw" width="1175" height="870"></p><h5><strong>Advanced Data Classification with SIMCA Modeling</strong></h5><p>Offers a powerful statistical method for supervised classification of data, allowing researchers to categorize and analyze complex datasets with precision.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_Advanced_Chemometrics_Advanced_Data_Classification_with_SIMCA_Modeling_830f63d8a0.webp" alt="Mestrelab Research: Mnova Advanced Chemometrics - Advanced Data Classification with SIMCA Modeling" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Mnova_Advanced_Chemometrics_Advanced_Data_Classification_with_SIMCA_Modeling_830f63d8a0.webp 195w," sizes="100vw" width="1026" height="820"></p><h5><strong>Advanced PCA Analysis for In-Depth Data Insights</strong></h5><p>Provides features for comprehensive data exploration and visualization, including quantile plots (1D NMR), comparison tools, plot labels display, enhanced selection and interactivity in scores and loadings plots, and additional distance. calculation options in scores plots. These enhancements enable precise, interactive analysis for deeper data insights.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_Advanced_Chemometrics_Advanced_PCA_Analysis_for_In_Depth_Data_Insights_32b2644333.webp" alt="Mestrelab Research: Mnova Advanced Chemometrics - Advanced PCA Analysis for In-Depth Data Insights" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Mnova_Advanced_Chemometrics_Advanced_PCA_Analysis_for_In_Depth_Data_Insights_32b2644333.webp 245w," sizes="100vw" width="1026" height="647"></p>

Mestrelab Mnova Verify software

Designed for synthetic and medicinal chemists, which automatically checks a proposed structure against a set of analytical data, LC-MS or GC-MS and/or 1D NMR and/or 2D NMR.

<h4><strong>Automatic confirmation of structure identity based on NMR and/or LC/GC-MS data</strong></h4><p>Designed for synthetic and medicinal chemists, which automatically checks a proposed structure against a set of analytical data, LC-MS or GC-MS and/or 1D NMR and/or 2D NMR.</p><h4><strong data-start="641" data-end="654">Benefits:</strong></h4><ul><li><strong>Solution coupling NMR </strong>(1H, 13C and HSQC) and <strong>MS techniques</strong> in a commercial off-the-shelf software.</li><li><strong>Helps non-expert users </strong>to take decisions while reducing the workload of the experts.</li><li><strong>Fully automatic analysis</strong> for singletons or batch data.</li><li><strong>Mnova Verify checks</strong> whether the proposed compound is correct!</li><li><strong>Flexibly accepts a variety of inputs</strong> and generate automatically fully customized reports.</li><li><strong>Straightforward results</strong> check that warns about inconsistencies.</li></ul><h4><strong>Features:</strong></h4><h5><strong>Powerful algorithm running behind the scenes</strong></h5><p><strong>This powerful algorithm integrates multiple modules to deliver:</strong></p><ul><li>Automated processing and analysis of 1D &amp; 2D NMR (¹H NMR, HSQC) and LC/GC-MS data.</li><li>Generation of theoretical data for proposed structures.</li><li>Prediction of NMR spectra (¹H, ¹³C, HSQC) and MS data (mass ion, isotopic cluster, fragmentation, MS/MS).</li><li>Comparison of experimental and theoretical data.</li><li>Results presentation using an innovative scoring system.</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_Verify_Powerful_algorithm_running_behind_the_scenes_be1dfb5e2f.webp" alt="Mestrelab Research: Mnova Verify - Powerful algorithm running behind the scenes" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Mnova_Verify_Powerful_algorithm_running_behind_the_scenes_be1dfb5e2f.webp 245w," sizes="100vw" width="936" height="427"></p><h5><strong>An easy and flexible scoring system</strong></h5><p>Evaluates analytical data to judge the compatibility of proposed structures:</p><ul><li>Provides a quality score (-1.0 to +1.0) for each structure, combining score and significance.</li><li>Displays detailed results for each test applied.</li><li>Ranks structures to quickly identify the best fit with experimental data.</li><li>Allows easy re-working of unclear results in Mnova.</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_Verify_An_easy_and_flexible_scoring_system_da1c07eb98.webp" alt="Mestrelab Research: Mnova Verify - An easy and flexible scoring system" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Mnova_Verify_An_easy_and_flexible_scoring_system_da1c07eb98.webp 245w," sizes="100vw" width="936" height="427"></p><h5><strong>Automated batch &amp; real-time operations</strong></h5><p>Provides QA for large data volumes like libraries or registration QC samples:</p><ul><li><strong>Batch Mode: </strong>Verifies libraries and identifies unsuitable samples for assay submission, generating an HTML report.</li><li><strong>Real-Time Analysis Mode: </strong>Performs unassisted verification of individual samples, providing immediate feedback on structure-data compatibility.</li><li>Requires Mnova v10 or higher (NMR, NMRPredict, and/or MS modules). Additional modules like Mnova DB or qNMR can also be used.</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_Verify_Automated_batch_and_real_time_operations_6fa9241b15.webp" alt="Mestrelab Research: Mnova Verify - Automated batch &amp; real-time operations" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Mnova_Verify_Automated_batch_and_real_time_operations_6fa9241b15.webp 245w," sizes="100vw" width="936" height="427"></p>

Wiley Registry/NIST Mass Spectral Library 2023

Wiley Registry/NIST 2023 is the largest commercial MS library with 3+ million spectra (EI & MS/MS), ensuring reliable unknown compound identification across various applications.

<h4><strong>Comprehensive Compound Coverage for Confident MS Results</strong></h4><p>The <strong>Wiley Registry/NIST Mass Spectral Library 2023</strong> offers unmatched compound coverage with over <strong>3 million spectra</strong> (EI and MS/MS), making it the go-to resource for <strong>identifying unknowns</strong> in GC-MS and MS-MS workflows.</p><p><strong>Key benefits of the 2023 release:</strong></p><ul><li>Broad compound range for <strong>targeted and non-targeted analysis</strong></li><li><strong>Expanded global patent</strong> coverage (USA, China, Japan, Europe)</li><li>Searchable <strong>metadata</strong> like structures, physical properties, and DOIs</li><li><strong>Quality-checked</strong> data curated by experts</li><li><strong>Segmented libraries</strong> for enhanced search performance</li><li>Comes with <strong>NIST 2023 Software</strong> (MS Search, AMDIS, MS Interpreter)</li><li>Now available via <strong>KnowItAll subscription</strong> for continuous updates</li></ul><p><strong>New in 2023:</strong></p><ul><li><strong>74,000+ new compounds</strong>, <strong>91,900+ new spectra</strong></li><li>AI-RI values for EI data and major expansion of MS/MS entries</li><li>Spectra assigned a <strong>Quality Index</strong> for more precise filtering</li></ul><p>The Wiley Registry/NIST 2023 is <strong>compatible with most MS platforms</strong>. Learn more at <a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/compatibility">sciencesolutions.wiley.com/compatibility</a>.</p>

Products focused on Software - page 3

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