<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 3rd August 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 notes by <strong>Agilent Technologies </strong>and<strong> Shimadzu </strong>and presentation by<strong> MDCW / University of Alberta!</strong></p><h3><strong>1. Agilent Technologies: Analysis of Trace Impurities in Monocyclic Aromatic Solvents Following ASTM D7504</strong></h3><p><strong>Dual simultaneous analysis using the Agilent 8860B gas chromatograph</strong></p><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_trace_impurity_aromatic_solvents_analysis_astm_d7504_8860_gc_5994_9316en_agilent_c9fa6868e6.pdf"><strong>Full PDF for download</strong></a></li></ul><section><div><div><div><div><div><div><p>The production of high-purity monocyclic aromatic hydrocarbons, such as benzene, toluene, ethylbenzene, and xylenes (BTEX), is a cornerstone of the modern petrochemical industry. These compounds serve as essential feedstocks for the synthesis of plastics, resins, and textiles. Because even trace impurities can adversely affect downstream chemical reactions and product quality, rigorous analytical testing is required to ensure these intermediates meet strict commercial specifications.&nbsp;</p><p>ASTM D7504 is the industry-standard test method for determining the purity of, and trace impurities in, monocyclic aromatic hydrocarbons using gas chromatography (GC) with flame ionization detector (FID).1 This method is favored for its streamlined workflow; it utilizes effective carbon number (ECN) correction factors for area normalization. This eliminates the need for labor-intensive, multipoint calibrations for every individual impurity, allowing laboratories to calculate purity and quantify trace nonaromatics and aromatics with high precision.&nbsp;</p><p>The application scope of ASTM D7504 covers a wide array of aromatic liquids, including benzene, toluene, mixed xylenes, and styrene. To comply with the method's stringent performance requirements, the GC system must&nbsp;demonstrate:&nbsp;</p><ul><li><strong>High sensitivity: </strong>A limit of quantitation (LOQ) of at least 0.0006% by mass.</li><li><strong>Good resolution: </strong>Maintaining a valley-to-peak ratio of no more than 50% for critical separations (such as p-xylene and m-xylene).&nbsp;</li><li><strong>Strict precision: </strong>Highly reproducible peak areas to ensure accurate purity calculations.</li></ul><p>Implementing ASTM D7504 on a dual-channel GC/FID platform—where two independent analytical channels configured with identical injectors, columns, and detectors operate within a single GC oven—provides significant operational advantages:&nbsp;</p><ol><li>Enhanced laboratory throughput: By performing two injections simultaneously, the test lab can double its sample capacity per instrument, effectively reducing the cost-per-analysis and maximizing hardware ROI.&nbsp;</li><li>Method flexibility and redundancy: A dual-channel set up allows a lab to run different sample types (such as toluene on the front channel and xylene on the back) in a single oven cycle. Furthermore, it provides an immediate "back up" channel to maintain uptime during routine&nbsp;maintenance.&nbsp;</li></ol><p>For the system to be considered reliable, both channels should meet ASTM D7504 sensitivity, resolution, and precision requirements. In addition, both channels should yield consistent quantitative results for the same sample. The reproducibility limit (R) demonstrated in ASTM D7504 interlaboratory testing will be used to evaluate the result consistency between the two channels.</p><p>ASTM D7504 recommends helium and hydrogen as carrier gas. In China, major Chinese petrochemical companies often align their internal quality control standards directly with ASTM D7504 when testing for export of high-purity chemical intermediates. Because nitrogen is commonly used in China, they commonly adapt the ASTM D7504 method to use nitrogen carrier gas.&nbsp;</p><p>This application note demonstrates how dual-channel analysis on the Agilent 8860B GC, following ASTM D7504, delivers consistent and high-precision data using three types of carrier gas.</p><h4><strong>Experimental</strong></h4><p>An <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=8860B"><strong>Agilent 8860B GC</strong></a><strong> </strong>was configured with dual split/splitless inlets and dual flame ionization detectors (FIDs). The sample introduction was made by dual <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=7693A"><strong>Agilent 7693A automatic liquid samplers (ALS)</strong></a> with high density turrets (16-vial). The analytical parameters and consumables are summarized in Tables 1 and 2. Data acquisition and analysis were conducted using <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=OpenLab+CDS"><strong>Agilent OpenLab CDS version 2.8</strong></a></p><h4><strong>Conclusion&nbsp;</strong></h4><p>The Agilent 8860B gas chromatography system configured with two identical analytical channels are applied for impurity analysis in monocyclic aromatic solvents using three carrier gases. Each analytical channel was evaluated according to the ASTM D7504 method in terms of resolution, sensitivity, quantitation precision, and recovery with satisfactory results. The quantitation results between the two channels are consistent with each other.&nbsp;</p><ul><li>Column resolution compounds pair demonstrated good separation with H/V no less than 5:1 for 300 ppm m-xylene and p-xylene solvent.&nbsp;</li><li>The LODs achieved for benzene on each analytical channel are less than 0.0001%, exceeding the 0.0002% LOD required by ASTM D7504.&nbsp;</li><li>The response and mass concentration precisions of most impurities in check standards are below 1%, meeting or exceeding the precision requirements in D7504.&nbsp;</li><li>Excellent recovery results, ranging from 93 to 105%, was achieved for added impurities, indicating good quantification accuracy based on the 8860B GC system.&nbsp;</li><li>The quantitation difference of all probe impurities between two channels is less than the reproducibility thresholds (R), demonstrating excellent across channel consistency</li></ul><p>Besides great instrument performance, the Agilent OpenLab CDS software can realize ECN based normalization for easy and fast quantitation and report generation. The 8860B dual channel GC system coupled with the OpenLab CDS software provides an accurate and reliable analysis of impurities in monocyclic aromatic solvents with satisfactory precision. Lab productivity can be improved significantly compared to the single channel analytical system.</p><h3><strong>2. MDCW / University of Alberta: Leveraging Local Libraries for Positively Parsimonious Peak Tables</strong></h3><ul><li>Presentation</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/O_6_Harynuk_f005bdafaf.pdf"><strong>Full PDF for download</strong></a></li></ul><section><div><div><div><div><div><div><p>James J. Harynuk’s presentation, <strong>“Leveraging Local Libraries for Positively Parsimonious Peak Tables,”</strong> explores how custom mass spectral libraries can simplify and improve compound identification in complex GC×GC-(HR)MS datasets. GC×GC-MS is widely applied in petroleum, environmental, food/flavour, and omics research, where samples can contain hundreds or thousands of peaks. While expanded separation space, cleaner spectra, retention patterns, and high-resolution accurate-mass data provide strong identification capabilities, converting large datasets into coherent peak tables with consistent compound assignments across multiple samples remains challenging.</p><p>The presentation demonstrates the approach using a field pea study investigating how nitrogen availability influences plant metabolism and volatile organic compounds. A conventional workflow based on peak finding and library searching can generate very large peak tables and inconsistent assignments. Incorporating retention indices (RI) and LECO’s Identification Grading System (IGS) substantially reduces the number of questionable peaks. In one example, a pea sample containing <strong>789 detected peaks was reduced to 146 retained peaks</strong> after RI filtering and IGS scoring, producing a much more manageable dataset. However, conventional libraries still struggle with isomers and with compounds that repeatedly occur in a laboratory’s samples but cannot yet be confidently identified—the presentation calls these <strong>“unknown knowns.”</strong></p><p>Harynuk therefore proposes building a <strong>custom local HRMS library</strong> containing not only standards and confidently identified compounds, but also reproducible unknown features. To qualify for inclusion, a peak should have a high-quality spectrum, S/N &gt;100, chromatographic purity, occurrence in multiple technical replicates, an assigned retention index, and a unique identifier. Crucially, the exact chemical identity does not need to be known: an unknown but reproducible feature can receive an internal identifier such as “JJH-001” and be updated later as more information becomes available. This allows laboratories to retain analytically meaningful recurring signals instead of discarding them simply because a definitive library identification is unavailable.</p><p>The results show that combining a custom library with local RI data and IGS filtering improves both the consistency and efficiency of peak-table generation. Compounds with IGS scores ≥3.0 were generally assigned the same identification across samples when the custom library was used, while reliance on NIST and IGS alone produced less consistent results. After correcting only a small number of problematic identifications per peak table, retention-index errors for custom-library entries dropped dramatically—in the evaluated samples, typically to around <strong>0.5–1.9 RI units</strong>. The key recommendation is therefore straightforward: <strong>build a custom MS library, include recurring “unknown knowns,” collect local retention-index data, and apply identification-quality filters</strong> to obtain cleaner and more consistent GC×GC-MS peak tables with substantially less manual effort.</p><h3><strong>3. Shimadzu: Simultaneous Analysis of Pesticide Residues in Food Using Triple Quadrupole GC-MS/MS with SPL Mode of a Multimode injection Unit (MMI)</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_01234_en_d8cff47c74.pdf"><strong>Full PDF for download</strong></a></li></ul><h4><strong>User benefits</strong></h4><ul><li>The MMI’s rapid heating and cooling technology significantly reduces waiting time during inlet maintenance, improving instrument uptime.&nbsp;</li><li>The Smart Pesticides Database enables automatic creation of analytical methods without the need for pesticide standards.&nbsp;</li><li>Peakintelligence for GCMS uses AI-based peak processing to deliver highly accurate analysis with no parameter settings required</li></ul><p>GC-MS/MS is an indispensable tool for the simultaneous analysis of pesticide residues in food. However, improving productivity in high-throughput workflows remains a persistent challenge. With the increasing use of simplified sample preparation methods such as QuEChERS, contamination of the inlet by matrix components is unavoidable, and frequent inlet maintenance, including liner replacement, is often required. Because this maintenance involves both cooling the inlet and waiting for temperature re-stabilization afterward, it can become a major source of instrument downtime.&nbsp;</p><p>The newly developed Multi-Mode Inlet (MMI) incorporates Shimadzu’s proprietary thermal insulation technology, providing excellent temperature stability together with rapid heating and cooling performance. While maintaining high data compatibility with conventional split/splitless inlets, the MMI significantly reduces the waiting time associated with inlet maintenance.</p><p>In this Application News, simultaneous multiresidue analysis in SPL mode is demonstrated for four food matrices with different characteristics - spinach, orange, avocado, and ginger - using the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMS-TQ+8040+RX"><strong>GCMS-TQ 8040 RX triple quadrupole</strong> </a>GC-MS/MS equipped with the MMI.</p><h4><strong>Data Analysis&nbsp;</strong></h4><p>LabSolutions Insight, a quantitative data processing software package designed for high-throughput sample analysis, was used for data analysis, with Peakintelligence for GCMS applied as the peak integration algorithm (Fig. 6). Peakintelligence is an AI-based waveform processing algorithm that uses machine learning to emulate the peak processing performed by experienced analysts. It requires no operator-defined parameter settings and provides peak integration performance comparable to that of skilled users.&nbsp;</p><p>For more information on improving the efficiency of pesticide data analysis using Peakintelligence for GCMS, please refer to Application News 01-00585-EN, “<a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_01_00585_en_7e311a3c77/an_01-00585-en.pdf"><strong>Time-Saving Data Processing for Pesticide Residues with Peakintelligence for GCMS</strong></a>.”</p><h4><strong>Conclusion&nbsp;</strong></h4><p>In this Application News, an example of simultaneous multiresidue pesticide analysis in food using a triple quadrupole GC-MS/MS equipped with a Multi-Mode Inlet (MMI) was presented. By adopting the MMI, instrument downtime associated with inlet maintenance can be significantly reduced while maintaining high quantitative performance. In addition, by combining automated method creation with the Smart Pesticides Database and efficient data analysis using the AIbased waveform processing algorithm Peakintelligence for GCMS, highly accurate results were obtained even for complex food matrices. This system optimizes the overall analytical workflow, from method development and maintenance to data analysis, and can make a substantial contribution to improving productivity in high-throughput pesticide residue analysis.</p></div></div></div></div></div></div></section></div></div></div></div></div></div></section>

News from LabRulezGCMS Library - Week 32, 2026

<p><strong>Gas Chromatography–Mass Spectrometry (GC-MS) is a powerful analytical technique widely used for compound identification, quantification, and structural elucidation. By coupling the separation efficiency of gas chromatography (GC) with the detection and identification capabilities of mass spectrometry (MS), GC-MS enables highly sensitive and specific chemical analysis.&nbsp;</strong></p><p>Understanding how GC-MS works, and its underlying principles, helps scientists optimize analytical workflows, improve accuracy, and troubleshoot effectively whether in environmental testing, drug development, or forensic investigations.</p><h3><strong>What is GC-MS?</strong></h3><p>GC-MS is a hybrid analytical technique that combines the separation power of gas chromatography with the molecular identification capability of mass spectrometry.</p><p>In gas chromatography, a vaporized sample is carried by an inert gas (such as helium or hydrogen) through a capillary column coated with a stationary phase. Each compound interacts differently with the stationary phase depending on its volatility and polarity, causing them to separate as they elute at distinct retention times.</p><p>As compounds exit the column, they enter the mass spectrometer, where they are ionized and fragmented. The mass-to-charge ratio (m/z) of these ions is measured, producing a mass spectrum, a unique molecular fingerprint that enables unambiguous compound identification and quantification.</p><p>This seamless coupling of GC and MS enhances analytical performance by combining chromatographic separation with mass-based detection, allowing even trace-level compounds to be analyzed in complex matrices.</p><h3><strong>Principle of GC-MS</strong></h3><p>The principle of gas chromatography–mass spectrometry involves two fundamental processes:</p><h4><strong>Separation by Gas Chromatography</strong></h4><p>Compounds are vaporized and separated in the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products?category=7&amp;manufacturerItems=50"><strong>GC column</strong></a> based on their boiling points and interaction strength with the stationary phase. Less volatile compounds or those with stronger affinity for the column elute later, giving each component a unique retention time.</p><h4><strong>Detection by Mass Spectrometry</strong></h4><p>As compounds elute, they are introduced into the MS, where they undergo ionization commonly by electron impact or chemical ionization. Ionization produces charged fragments that are separated in a mass analyzer according to their mass-to-charge (m/z) ratio. The resulting mass spectra serve as fingerprints that enable identification and quantitation through comparison with spectral libraries.</p><p>This dual process allows GC-MS to distinguish structurally similar molecules and perform trace-level analyses in complex mixtures with exceptional accuracy.</p><h3><strong>Step-by-Step Working of GC-MS</strong></h3><ul><li><strong>Sample Introduction:</strong> A liquid or gaseous sample is introduced into the GC, typically with a split or splitless inlet, where it is vaporized immediately.</li><li><strong>Separation in GC Column:</strong> The carrier gas propels the vaporized sample through a long capillary column. Compounds interact with the stationary phase, and those with greater affinity or lower volatility move slower, thus separating from other compounds.</li><li><strong>Transfer to MS:</strong> As separated analytes elute, they are transferred into the mass spectrometer via a heated interface.</li><li><strong>Ionization and Fragmentation:</strong> In the MS, an ion source generates charged ions and fragments. These fragments reflect the compound’s structure.</li><li><strong>Mass Analysis:</strong> The mass analyzer (commonly a quadrupole, but also ion trap or TOF) separates ions by m/z. Each analyte produces a unique mass spectrum.</li><li><strong>Detection and Data Output:</strong> Detectors (e.g., electron multipliers) record signal intensities at each m/z, producing a total ion chromatogram (TIC) and mass spectra, which the data system interprets for compound identification and quantification.</li></ul><h3><strong>Applications of GC-MS</strong></h3><ul><li><strong>Forensic Science:</strong> Used in toxicology, drug identification, and arson investigations, GC-MS provides highly specific detection of trace evidence and controlled substances.</li><li><strong>Pharmaceuticals:</strong> Supports drug purity testing, residual solvent analysis, and metabolite profiling during formulation and quality control.</li><li><strong>Environmental Testing:</strong> Monitors pesticides, volatile organic compounds (VOCs), and pollutants in air, water, and soil samples to ensure regulatory compliance.</li><li><strong>Food Safety:</strong> Detects contaminants, additives, and flavor compounds to maintain product safety and authenticity.</li><li><strong>Clinical and Biomedical Research:</strong> Used in metabolomics and clinical diagnostics to identify volatile biomarkers and metabolites relevant to disease states.</li></ul><h3><strong>Key Benefits of Using GC-MS</strong></h3><ul><li><strong>High Sensitivity and Specificity:</strong> Detects trace-level compounds in complex matrices.</li><li><strong>Comprehensive Structural Information:</strong> Mass spectra provide molecular fingerprints for precise identification.</li><li><strong>Separation and Identification Combined:</strong> Minimizes matrix interference and enhances quantitation accuracy.</li><li><strong>Wide Application Range:</strong> Suitable for environmental, pharmaceutical, food, and forensic testing.</li><li><strong>Extensive Spectral Libraries:</strong> Enables rapid identification of known and unknown compounds.</li></ul><p>A solid understanding of the <a target="_blank" rel="noopener noreferrer" href="https://www.phenomenex.com/resources/knowledge-center/gc-knowledge-center/understanding-the-essential-components-of-gas-chromatography"><strong>components of gas chromatography</strong></a> such as injectors, columns, and detectors helps analysts optimize GC-MS system performance and ensure accurate, reproducible results.</p>

GC-MS: Principles of How it Works?

<p><strong>In late February 2025, a train carrying benzene derailed in Hustopeče nad Bečvou, and within hours, a race was on to save the groundwater and surface water. One of the most toxic industrial substances began seeping into the gravel-sand subsoil. While fieldwork was underway to prevent the spread of contamination, decisions were already being made in the CXI TUL laboratories regarding how to subsequently clean up the contaminated rock environment.</strong></p><p>The accident ranks among the <strong>most serious environmental incidents in the Czech Republic in recent years</strong>. After a tanker train derailed, hundreds of<strong> metric tons of benzene leaked</strong>; due to the highly permeable geological subsoil, it quickly seeped into deeper soil layers and into the groundwater. The combination of the substance’s high toxicity and local conditions complicated both the emergency response and the subsequent remediation. The key was to stop further spread, determine the extent of the contamination, and establish a remediation strategy for the entire site.</p><p>It was at this stage that CXI TUL became involved in the solution. At the request of the renowned remediation company DEKONTA, a.s., a team led by <strong>RNDr. Jan Němeček, Ph.D.</strong>, began testing the feasibility of the<strong> in situ chemical oxidation (ISCO) method</strong>. This technology is designed to<strong> break down benzene directly within the rock matrix</strong>, without the need for extensive excavation of contaminated soil or the pumping out of large volumes of groundwater. The goal was simple: to find a method that would work quickly, safely, and under the actual conditions of the affected site.</p><h4><strong>Benzene Remediation: Technically Simple, Complicated in Practice</strong></h4><p>Benzene is a highly toxic and carcinogenic substance that rapidly penetrates into groundwater in permeable subsoil, where it dissolves and spreads further as the water flows toward surface water bodies. Benzene also binds to rock particles and migrates in the form of vapors into overlying unconsolidated layers.</p><p>Scientists in Liberec therefore tested <i>in situ </i>chemical oxidation (ISCO) technology under laboratory conditions. The goal was to find an oxidant capable of breaking down benzene directly underground into less hazardous substances.</p><p>The tests evaluated two main options:<strong> activated hydrogen peroxide and sodium peroxodisulfate</strong>. Both substances removed up to<strong> 99.99% of the benzene</strong>, but there was a difference in their kinetics and impacts on the natural environment. Activated hydrogen peroxide achieved nearly complete degradation of the contaminant within a single day. Activated sodium peroxodisulfate was slower and also significantly altered the chemistry of the water; it acidified the environment and increased the sulfate content in the water, which poses an additional environmental burden.</p><p>For field applications, the researchers therefore unequivocally recommended <strong>activated hydrogen peroxide</strong>.</p><h4><strong>Dosage Matters</strong></h4><p>It was not just the oxidant’s effectiveness that was key. It was equally important to determine how the chemical reaction would behave in a real geological environment. The team of scientists therefore also analyzed what is known as <strong>soil oxidant consumption (SOD)</strong>. It turned out that a significant portion of the oxidizing agent does not react solely with benzene but is also consumed to a significant extent by the rock environment itself, particularly by natural organic substances present in the fine-grained fraction of the soil.</p><p>An oxidant consumption value was determined specifically for the local composition of the aquifers, which is essential for the correct dosing of chemicals in the field so that the remediation is not only effective but also economically viable and safe for surrounding ecosystems.</p><h4><strong>One Year After the Accident: Research Turns into Real-World Assistance</strong></h4><p>While the public often perceives university science as a distant world of laboratories and grant projects, it is precisely situations like this that demonstrate its practical impact. The results of the work by researchers at CXI TUL did not remain confined to academic studies but directly influenced decisions regarding the technology used to clean up one of the largest environmental accidents in recent years.</p>

Science on the Front Lines: Cleanup of a Benzene Spill

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The Institute for Nanomaterials, Advanced Technologies and Innovations of the Technical University of Liberec, also known as CXI TUL, was founded in 2009. Our mission is to support TUL's long-term vision of collaboration with industry and innovation.

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Wiley KnowItAll Analytical Edition Software

KnowItAll by Wiley offers a comprehensive solution for identifying, analyzing, and managing analytical data, enhancing spectral analysis speed and overall lab efficiency.

<p class="cke-user_style-important"><strong>Solutions for IR, MS, NMR, Raman, &amp; UV-Vis</strong></p><blockquote><p><strong>More information on the Wiley Science Solutions website: </strong><a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/knowitall-analytical-edition-software/"><strong>KnowItAll Analytical Edition Software</strong></a></p></blockquote><h5><strong data-start="4" data-end="56">Accelerate Spectral Analysis &amp; Boost Efficiency!</strong></h5><p data-start="60" data-end="206"><strong data-start="60" data-end="73">KnowItAll</strong> by <strong data-start="77" data-end="86">Wiley</strong> is an <strong data-start="93" data-end="107" data-is-only-node="">all-in-one</strong> solution for <strong data-start="121" data-end="161">identifying, analyzing, and managing</strong> spectral data, streamlining lab workflows.</p><ul data-start="208" data-end="581" data-is-only-node="" data-is-last-node=""><li data-start="208" data-end="328"><strong data-start="210" data-end="237">User-friendly interface</strong> with tools for <strong data-start="253" data-end="326">processing, searching, mixture analysis, deconvolution, and reporting</strong></li><li data-start="329" data-end="406"><strong data-start="331" data-end="365">Patented spectral intelligence</strong> for automated, expert-driven workflows</li><li data-start="407" data-end="481"><strong data-start="409" data-end="458">Supports multiple techniques &amp; 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Molecular Structures</strong></li></ul><h3 data-start="520" data-end="542"><strong data-start="524" data-end="540">Key Features</strong></h3><p data-start="543" data-end="699">Eliminate the need for multiple software packages—KnowItAll <strong data-start="603" data-end="657">combines powerful tools in one intuitive interface</strong> for seamless transitions between tasks.</p><ul data-start="701" data-end="998"><li data-start="701" data-end="750"><strong data-start="703" data-end="748">Comprehensive Spectrum &amp; Mixture Analysis</strong></li><li data-start="751" data-end="799"><strong data-start="753" data-end="797">Database Management &amp; Advanced Searching</strong></li><li data-start="800" data-end="863"><strong data-start="802" data-end="848">Structure Drawing &amp; Professional Reporting</strong> (ChemWindow)</li><li data-start="864" data-end="907"><strong data-start="866" data-end="905">Spectrum Processing &amp; Deconvolution</strong></li><li data-start="908" data-end="956"><strong data-start="910" data-end="954">Extensive Spectral Library Subscriptions</strong></li><li data-start="957" data-end="998"><strong data-start="959" data-end="996">Quantitative Analysis Module</strong></li><li data-start="1030" data-end="1072"><strong data-start="1032" data-end="1070">IR/Raman functional group analysis</strong></li><li data-start="1073" data-end="1128"><strong data-start="1075" data-end="1107">MS reverse &amp; adaptive search</strong> <em data-start="1108" data-end="1126"><i>(patente)</i></em></li><li data-start="1129" data-end="1174"><strong data-start="1131" data-end="1172">Automated MS deconvolution &amp; analysis</strong></li><li data-start="1175" data-end="1212"><strong data-start="1177" data-end="1210">NMR chemical shift prediction</strong></li></ul><h4><strong>What’s Included?</strong></h4><h5><strong data-start="1245" data-end="1261">Data Toolbox</strong></h5><ul data-start="1264" data-end="1540"><li data-start="1264" data-end="1318"><strong data-start="1266" data-end="1280">ID Expert™</strong> – One-click spectral identification</li><li data-start="1319" data-end="1411"><strong data-start="1321" data-end="1334">SearchIt™</strong> – Advanced database search with mixture analysis &amp; multi-technique support</li><li data-start="1412" data-end="1470"><strong data-start="1414" data-end="1425">MineIt™</strong> – Spectral database creation &amp; data mining</li><li data-start="1471" data-end="1540"><strong data-start="1473" data-end="1487">QC Expert™</strong> – Quality control for IR, Raman, and Chromatograms</li></ul><h5><strong data-start="1547" data-end="1578">Spectral Processing Toolbox</strong></h5><ul data-start="1581" data-end="1716"><li data-start="1581" data-end="1652"><strong data-start="1583" data-end="1597">MS Expert™</strong> – GC-MS deconvolution with automated database search</li><li data-start="1653" data-end="1716"><strong data-start="1655" data-end="1669">ProcessIt™</strong> – Spectrum processing for IR, MS, NMR, Raman</li></ul><h5><strong data-start="1723" data-end="1752">Spectral Analysis Toolbox</strong></h5><ul data-start="1755" data-end="1882"><li data-start="1755" data-end="1827"><strong data-start="1757" data-end="1771">AnalyzeIt™</strong> – Functional group analysis for IR, Raman, &amp; polymers</li><li data-start="1828" data-end="1882"><strong data-start="1830" data-end="1848">PredictIt™ NMR</strong> – NMR chemical shift prediction</li></ul><h5><strong data-start="1889" data-end="1907">Basics Toolbox</strong></h5><ul data-start="1910" data-end="2115"><li data-start="1910" data-end="1965"><strong data-start="1912" data-end="1926">ChemWindow</strong> – Full-featured 2D structure drawing</li><li data-start="1966" data-end="2049"><strong data-start="1968" data-end="1981">ReportIt™</strong> – Professional reporting for structures, spectra, &amp; chromatograms</li><li data-start="2050" data-end="2115"><strong data-start="2052" data-end="2065">BrowseIt™</strong> – Web portal with KnowItAll resources &amp; updates</li><li data-start="2050" data-end="2115"><strong data-start="2121" data-end="2153">Optional Quantitation Module - </strong>Enhance <strong data-start="2164" data-end="2200">GC-MS, IR, Raman, UV-Vis, and GC</strong> workflows with integrated quantification.</li></ul><h5><strong data-start="2250" data-end="2292">Access High-Quality Spectral Libraries</strong></h5><ul><li><p data-start="2295" data-end="2423" data-is-last-node="" data-is-only-node="">Subscribe to <strong data-start="2308" data-end="2386">Wiley’s industry-leading IR, MS, NMR, Raman, and UV-Vis spectral databases</strong> for <strong data-start="2391" data-end="2402">optimal</strong> analytical accuracy.</p></li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Wiley_Wiley_Know_It_All_Analytical_Edition_Software_Know_It_All_Spectral_Libraries_2fdbf59fd0/Wiley-Wiley-KnowItAll-Analytical-Edition-Software-KnowItAll-Spectral-Libraries.jpg" alt="Wiley: Wiley KnowItAll Analytical Edition Software - KnowItAll Spectral Libraries" width="474" height="343"></p><h4><strong>System Recommendations &amp; Compatibility</strong></h4><ul><li><a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/system-recommendations/">See system recommendations here.</a></li><li><a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/knowitall-supported-file-formats/">View file formats supported.</a></li></ul><p>*Subscription required to KnowItAll Spectral Libraries.</p>

Wiley SmartSpectra Raman Database Collection

Unlock a broader spectrum of possibilities with Wiley SmartSpectra Databases, enhancing your chemical compound coverage to ensure more accurate and comprehensive unknown identification.

<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>

Thermo Scientific Compound Discoverer software

Compound Discoverer software addresses small molecule identification needs and workflows including untargeted metabolomics, drug metabolism, impurity, E&L, environmental, food & beverage, and forensic research.

Thermo Scientific™ Chromeleon™ XPS Open Access Software

Thermo Scientific™ Chromeleon™ XPS provides streamlined and easy-to-use interface for Thermo Scientific™ Chromeleon™ CDS, while maintaining full capabilities of the CDS software.

<p><strong>In modern laboratories, chromatography techniques and the use of mass spectrometry (MS) detection are in high demand. Until recently, MS detectors were regarded as sophisticated detection tools that could be operated only by a highly trained specialist. Nowadays mass spectrometers are increasingly used as straightforward detectors for chromatography.</strong></p><p>Alongside this move into routine use of MS is the continued deskilling of staff in the laboratory world, causing highly experienced chromatographers to be in short supply. The result is a substantial number of regular scientists and process operators that need to generate chromatographic results using advanced instrumentation themselves.</p><p>The solution is an Open Access tool enabling users to simply walk up and use a very straightforward interface to exploit the full power of the chromatography data system (CDS), without actually using the CDS software itself. <strong>Thermo Scientific™ Chromeleon™ XPS </strong>provides this <strong>streamlined and easy-to-use</strong> interface for <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/76"><strong>Thermo Scientific™ Chromeleon™ CDS</strong></a>, while maintaining <strong>full capabilities</strong> of the CDS software, like instrument control, data processing, reporting and compliance tools.</p><h3><strong>Workflow</strong></h3><p>Users can walk up to <strong>any chromatography instrument</strong> connected to the CDS, with or without MS detection, and start to run their analysis with only a <strong>few mouse-clicks.</strong></p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Chromeleon_XPS_Open_Access_Software_5e8f8c3dec.jpg" alt="Thermo Scientific™ Chromeleon™ XPS Open Access Software: First, select the analysis to perform (A) and which instrument should be used (B). The instrument overview shows the current instrument status’ and displays the estimated wait time until each instrument is available and the number of sample positions still available.  The instrument list is filtered depending on the analysis selected and the users privileges to only show appropriate instruments." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Chromeleon_XPS_Open_Access_Software_5e8f8c3dec.jpg 196w," sizes="100vw" width="876" height="697"><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Chromeleon_XPS_Open_Access_Software_2_a8b64a52ae.jpg" alt="Thermo Scientific™ Chromeleon™ XPS Open Access Software: Next, enter the sample names (C) and any other parameters (D) required for the analysis." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Chromeleon_XPS_Open_Access_Software_2_a8b64a52ae.jpg 196w," sizes="100vw" width="876" height="697"><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Chromeleon_XPS_Open_Access_Software_3_4b4367ffae.jpg" alt="Thermo Scientific™ Chromeleon™ XPS Open Access Software: Place the sample vials in the indicated positions and select Submit." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Chromeleon_XPS_Open_Access_Software_3_4b4367ffae.jpg 196w," sizes="100vw" width="876" height="697"><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Chromeleon_XPS_Open_Access_Software_4_0386d31c9a.jpg" alt="Thermo Scientific™ Chromeleon™ XPS Open Access Software: The sequence is submitted and will run. The operator is shown the expected start and finish time of the analyses." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Chromeleon_XPS_Open_Access_Software_4_0386d31c9a.jpg 245w," sizes="100vw" width="625" height="263"><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Chromeleon_XPS_Open_Access_Software_5_1b51ab8dd2.jpg" alt="Thermo Scientific™ Chromeleon™ XPS Open Access Software: At the end of the run, the results are automatically printed and/or exported and a link to the exported report can be distributed via email." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Chromeleon_XPS_Open_Access_Software_5_1b51ab8dd2.jpg 245w," sizes="100vw" width="814" height="309"></p><h3><strong>Configuration and management</strong></h3><p>Running samples is as easy as described above once Chromeleon XPS software is set up, configured and managed by an experienced chromatographer.</p><ul><li>All the methods required for the analysis must be created; the instrument method with all instrument control and data acquisition parameters, the processing method with all data processing parameters and the report template with all required results, to be reported.&nbsp;</li><li>A Chromeleon eWorkflow is created using these methods. An eWorkflow is an electronic procedure that automates all steps of the laboratory process related to a chromatographic analysis</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Chromeleon_XPS_Open_Access_Software_6_a3b2219e42.jpg" alt="Thermo Scientific™ Chromeleon™ XPS Open Access Software: The lab manager can customize Chromeleon XPS to show or hide individual toolbar buttons (A), which eWorkflows are visible to users (B) and which instruments they can access (C)." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Chromeleon_XPS_Open_Access_Software_6_a3b2219e42.jpg 196w," sizes="100vw" width="876" height="697"><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Chromeleon_XPS_Open_Access_Software_7_d647111f5d.jpg" alt="Thermo Scientific™ Chromeleon™ XPS Open Access Software: In addition, it is possible to define various system options, such as which email notifications to send." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Chromeleon_XPS_Open_Access_Software_7_d647111f5d.jpg 193w," sizes="100vw" width="659" height="533"></p><p>Chromeleon XPS Open Access software lets <strong>any user</strong> run samples on their own by delivering a <strong>clean, streamlined walk-up interface</strong> that utilizes the<strong> full power</strong> of Chromeleon CDS. Users can access<strong> all instruments controlled by </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/76"><strong>Chromeleon CDS</strong></a><strong>, including MS</strong>, and automatically receive results or notifications about run completion or failure. The management console contains advanced customization options to fulfill any organization’s requirements, included fully regulated environments.</p><p><strong>Chromeleon XPS software provides error-free execution of any chromatography analysis with minimal training requirements for users.</strong></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>

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