<h4><strong>1 - What is fitness for purpose?&nbsp;</strong></h4><p>The test meets the necessary performance criteria for a clinical binary examination<strong> to ensure it is suitable for making accurate and reliable clinical decisions in the intended patient population. </strong>Among others, performance criteria include clinical sensitivity and clinical specificity.&nbsp;</p><h4><strong>2 - How to assess clinical performance?&nbsp;</strong></h4><p>Assessing the clinical performance of a binary examination, stating results as 'positive' or 'negative,' involves calculating the examination's <strong>Clinical Sensitivity and Clinical Specificity</strong>. From the physician's point of view, clinical performance is evaluated by using predictive values, i.e., how likely is it that a positive or negative result corresponds to the presence or absence of the condition, which is also influenced by the prevalence of the condition in the population being tested.&nbsp;</p><h4><strong>3 - What is Clinical Sensitivity?&nbsp;</strong></h4><p><strong>Clinical sensitivity (SS)</strong>, also known as the True Positive Rate, measures the proportion of true positives correctly identified by the test. Data from a group of subjects who have been confirmed to have the disease or condition through diagnosis or a gold standard test (<i>D<sub>1</sub></i> in Table 1) are needed to calculate clinical sensitivity.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Eurachem_Table_1_2x2_Contingency_table_for_clinical_diagnosis_241735a171.jpg" alt="Eurachem: Table 1. 2x2 Contingency table for clinical diagnosis." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Eurachem_Table_1_2x2_Contingency_table_for_clinical_diagnosis_241735a171.jpg 245w," sizes="100vw" width="1401" height="461"></p><p>The formula for clinical sensitivity is:&nbsp;</p><p><i><strong>SS = tp / (tp + fn)</strong></i>, with:&nbsp;</p><ul><li><i>tp</i>, <strong>True Positives</strong> are the cases where the test correctly identifies the presence of the disease.&nbsp;</li><li><i>fn</i>, <strong>False Negatives</strong> are the cases where the test incorrectly identifies the absence of the disease when it is actually present.&nbsp;</li></ul><p>Table 1 represents the components of clinical sensitivity and specificity. Figure 1 illustrates an example of the overlapping of the number of components. The symbol "∩" represents the intersection of groups. For example, <i>D<sub>1</sub></i>∩n denotes the set of negative results obtained for known positive cases, i.e., false negatives.</p><h4><strong>4 - What is Clinical Specificity?&nbsp;</strong></h4><p><strong>Clinical Specificity (SP)</strong>, also known as the True Negative Rate, measures the proportion of true negatives correctly identified by the test. Data from a group of subjects who have been confirmed not to have the disease or condition through a gold standard test (<i>D<sub>0</sub></i> in Table 1) are needed to calculate clinical specificity.</p><p>The formula for clinical specificity is:&nbsp;</p><p><i><strong>SP = tn / (tn + fp)</strong></i>, where:&nbsp;</p><ul><li><i><strong>tn</strong></i>, <strong>True Negatives</strong> are the cases where the test correctly identifies the absence of the disease.&nbsp;</li><li><i><strong>fp</strong></i>, <strong>False Positives</strong> are the cases where the test incorrectly identifies the presence of the disease when it is actually absent.&nbsp;</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Eurachem_Figure_1_Graphical_representation_of_an_example_of_85ab82a16b.jpg" alt="Eurachem: Figure 1. Graphical representation of an example of tp (D1∩p), tn (D0∩n), fn (D1∩n), and fp (D0∩p). " srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Eurachem_Figure_1_Graphical_representation_of_an_example_of_85ab82a16b.jpg 245w," sizes="100vw" width="1300" height="736"></p><h4><strong>5 - How to calculate the uncertainty of clinical sensitivity and specificity?</strong></h4><p>Calculating clinical sensitivity and specificity uncertainty <strong>involves statistical methods that estimate each parameter's confidence interval (CI)</strong>. These intervals provide a range of values within which the true sensitivity or specificity is expected to lie with a certain level of confidence,<strong> typically 95 %</strong>. Please refer to the AQA:2021 for information about statistical models to compute the 95 % CI [1].</p><h4><strong>6 - How to define targets?&nbsp;</strong></h4><p>Target minimum values for clinical sensitivity and specificity should be identified. These values may originate from regulations or criteria based on the intended use of the binary results. A target or minimum value for the lower limit of the 95 % CI for result rate, i.e., SS or SP, (<i>LL<sub>SS.95</sub> </i>or <i>LL<sub>SP.95</sub></i>) or the upper limit of the 95 % CI for result rate (<i>HL<sub>SS.95</sub></i> or <i>HL<sub>SS.95</sub></i>) should also be defined according to the purpose of the analysis. The target or minimum value (LL<sub>SS</sub><sup>tg </sup>or LL<sub>SP</sub><sup>tg</sup>) is particularly significant when the impact of false results is critical. For example, for blood components used in transfusions, the screening for infectious diseases should be performed with tests associated with an <i>LL<sub>SS.95</sub> </i>close to 100 %.&nbsp;</p><p><strong>Figure 2</strong> illustrates five different tests, each assessed for clinical sensitivity and its associated uncertainty. These cases reflect different levels of compliance with a target sensitivity of 0.5. Case 1 is non-compliant, Cases 2 to 4 are partially compliant, and Case 5 is compliant. From a simplified statistical power view, the laboratory should always take into account the minimum number of samples when defining its target. This number can be estimated by simulation. For example, for a clinical sensitivity of 90 % the evaluation will require a minimum of 10 samples. It should be emphasized that samples must be representative of the target population for a clinical power evaluation - for example, epidemiologically representative samples of the types and subtypes of a given virological agent are required.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Eurachem_Figure_2_Compliance_assessment_with_clinical_sensitivity_a21ece043c.jpg" alt="Eurachem: Figure 2. Compliance assessment with clinical sensitivity uncertainty using the lower 95% confidence interval limit for five performance assessment scenarios. " srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Eurachem_Figure_2_Compliance_assessment_with_clinical_sensitivity_a21ece043c.jpg 245w," sizes="100vw" width="1500" height="648"></p>

Performance Assessment of Binary Output Examinations in Medical Laboratories

<p><strong>🎤 Presenter:</strong> Wenjing Ma (University of Washington)</p><p>💾 <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/paper/32777"><strong>PDF presentation</strong></a></p><h3><strong>Abstract</strong></h3><p><strong>Pseudomonas aeruginosa and Aspergillus fumigatus are major pathogens found in the lungs of Cystic fibrosis patients. Their coexistence worsens lung function and leads to poor clinical outcomes. To investigate their metabolic interactions, we analyzed the volatile space of P. aeruginosa and A. fumigatus using </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?instrumentationItems=2-3-13-7"><strong>SPME-GC×GC-TOFMS</strong></a><strong> across four sample classes: Media, P. aeruginosa monoculture, A. fumigatus monoculture, and their co-culture. GC×GC-TOFMS provides high-resolution, high-sensitivity separation of complex metabolomic samples, but it also generates high-dimensional data that can be challenging to analyze.&nbsp;</strong></p><p>Therefore, feature selection and chemometric methods are essential to extract meaningful information. Additionally, peak table alignment issues due to retention time shifting across samples can in principle hinder the comparative analysis of multiple samples. Hence, we applied tile-based Fisher-ratio analysis using ChromaTOF Tile software to discover analytes that are statistically significant in concentration differences across samples with replicates while minimizing retention-time shifts. This platform generates a comprehensive hit list that links detected analytes across all samples. In summary, our study integrated tile-based analysis to generate a comprehensive peak table that relates all analytes in all samples in terms of up and down regulation of their concentrations. With further analyte identification, we have characterized analytes specific to each sample class to ultimately learn more about Pseudomonas aeruginosa and Aspergillus fumigatus pathogens and their co-culture.</p><h3><strong>Video Transcription</strong></h3><p>In this study, <span>Wenjing Ma</span> from the <span>University of Washington</span> presents a data-driven approach for analyzing complex GC×GC–MS datasets, with a focus on volatile metabolites produced by clinically relevant microorganisms. The research centers on the interaction between <i>Pseudomonas aeruginosa</i> and <i>Aspergillus fumigatus</i>, two pathogens commonly found in the lungs of cystic fibrosis patients. Their co-existence is known to correlate with worse clinical outcomes, making the understanding of their metabolic interplay particularly important.</p><p>The main objective of the work is to identify metabolites that differ significantly between monocultures and co-cultures, thereby revealing biochemical interactions that may influence disease progression.</p><h4><strong>Experimental Approach</strong></h4><p>The experimental design includes four distinct sample classes: a media control, monocultures of <i>Pseudomonas aeruginosa</i> and <i>Aspergillus fumigatus</i>, and their co-culture. Samples were prepared using a microfluidic platform and analyzed via headspace sampling, enabling the capture of volatile compounds released during growth.</p><p>To characterize these samples, comprehensive two-dimensional gas chromatography coupled with time-of-flight mass spectrometry (<a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/37"><strong>GC×GC–TOF-MS</strong></a>) was employed. This technique provides high acquisition speed and full mass spectral information, allowing detailed chemical characterization. However, it also generates extremely complex datasets. A single chromatogram may contain up to a million data points, and when multiple samples are considered, the data effectively become four-dimensional. Such complexity makes direct manual interpretation impractical.</p><h4><strong>Data Processing Strategy</strong></h4><p>Traditional approaches to data reduction, such as generating peak tables or averaging chromatograms, present significant limitations. Peak alignment can be compromised by retention time shifts, while averaging can reduce resolution through peak broadening. To overcome these issues, the study applies a tile-based feature selection strategy built on statistical analysis.</p><p>The chromatographic space is divided into small regions, referred to as tiles, and each tile is evaluated using a statistical metric that compares variability between sample classes to variability within classes. This approach allows the identification of features that show the greatest differences across experimental conditions. Importantly, the method is extended to two-dimensional chromatographic data and applied across individual mass channels, enabling a highly detailed and systematic analysis.</p><p>The workflow is implemented using <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/348"><strong>Chromatof Tile software</strong></a>, which produces ranked lists of statistically significant features and supports visualization tools such as principal component analysis (PCA) plots for confirming class separation.</p><h4><strong>Results and Interpretation</strong></h4><p>Initial inspection of raw chromatograms reveals that while the media control exhibits relatively low signal intensity, the biological samples show highly complex and overlapping patterns. Differences between monocultures and co-cultures are not readily apparent without advanced data processing.</p><p>Using tile-based analysis, hundreds of statistically significant features were identified. These features provide insight into metabolic behavior. For example, compounds that are abundant in the media but reduced in biological samples are likely being consumed by the organisms. Conversely, compounds that are elevated in specific cultures may represent metabolites produced by one organism or influenced by microbial interaction.</p><p>The reproducibility of the experimental setup is supported by consistent signal patterns across replicates, indicating reliable sample preparation and data acquisition.</p><h4><strong>Statistical Evaluation</strong></h4><p>To further refine the interpretation, pairwise statistical comparisons were performed between all sample classes. This enables identification of specific differences between monocultures and co-cultures, highlighting which metabolites are associated with individual organisms and which are affected by their interaction.</p><p>The results suggest that certain metabolites are dominant in <i>Pseudomonas aeruginosa</i> monocultures but are altered in co-culture conditions, indicating potential biological competition or suppression mechanisms.</p><h4><strong>Alternative Approach for Limited Data</strong></h4><p>Recognizing that biological replicates are not always available in practice, the study also explores an alternative strategy based on the coefficient of variation (CV). This method allows meaningful analysis even when only a single replicate per condition is available, making it particularly valuable for high-throughput or resource-limited experiments.</p><p>By applying this approach, the researchers were able to identify metabolites showing significant changes across conditions, including compounds uniquely produced or suppressed in specific cultures. One example includes the identification of 1-octen-3-ol, a known fungal metabolite, which serves as validation of the analytical workflow.</p><h4><strong>Discussion</strong></h4><p>A key outcome of this work is the demonstration that the choice of statistical method must be aligned with the experimental design. When sufficient replicates are available, variance-based methods provide robust results. In contrast, when data are limited, alternative metrics such as the coefficient of variation offer a practical solution. Additional approaches, such as fold-change analysis, can further enhance interpretation by focusing on relative differences between conditions.</p><p>The tile-based framework proves particularly effective for handling the complexity of GC×GC–MS data, enabling the extraction of meaningful biological information without compromising resolution.</p><h4><strong>Conclusion</strong></h4><p>This study highlights the power of advanced data processing strategies in modern analytical chemistry. Tile-based statistical analysis enables the systematic exploration of highly complex datasets and provides valuable insights into microbial metabolism and interaction. The approach is flexible, scalable, and adaptable to different experimental constraints, making it a strong candidate for broader application in metabolomics and environmental analysis.</p><h4><strong>Future Perspectives</strong></h4><p>Future work will focus on integrating chemometric tools to improve compound identification and expanding the analytical framework to support more comprehensive, multi-method data analysis.</p><blockquote><p><strong>This text has been automatically transcribed from a video presentation using AI technology. It may contain inaccuracies and is not guaranteed to be 100% correct.</strong></p></blockquote>

Implementing Tile-Based Fisher Ratio Analysis of GC×GC-TOFMS Data to Obtain a Master Peak Table of All Detected Analyte Compounds in Many Petroleum-Based Samples (Wenjing Ma, MDCW 2026)

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 30th March 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, Thermo Fisher Scientific, </strong>brochure by<strong> Shimadzu </strong>and presentation by<strong> MDCW / LECO!</strong></p><h3><strong>1. Agilent Technologies: Extraction and Analysis of Pesticides from Water by Solid Phase Extraction and GC/MS</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_extraction_analysis_pesticides_water_gcms_5994_8996en_agilent_28fc35d0e7.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Drinking water is defined as water intended for human consumption obtained from different sources. Several guidelines/regulations exist for ensuring that undesirable substances such as pesticides are not present in excessive amounts that may be harmful to human health. These regulations ensure that water intended for human consumption can be consumed safely. In India, the Bureau of Indian Standards (BIS) has set regulatory limits for residual pesticides in drinking water (IS 10500)<sup>1</sup> , packaged drinking water (IS 14543)<sup>2</sup> , and natural mineral water (IS 13428).<sup>3</sup> A total of 26 pesticides are regulated by BIS standards, of which four compounds (monocrotophos, phorate, 2,4-D, and isoproturon) are more suitable for analysis by liquid chromatography.&nbsp;</p><p>EPA Method 525.2 is a general-purpose method for determination of organic compounds in finished drinking water or water from any source or treatment stage.<sup>4</sup> This method is applicable to a range of organic compounds that are partitioned from the water sample onto a C18 organic phase packed in a disk or cartridge. The organic compounds are then eluted using a suitable eluent, concentrated, and analyzed by GC/MS.&nbsp;</p><p>This application note describes the use of EPA Method 525.2 for extraction of pesticide residues at trace levels in water using solid-phase extraction (Agilent Bond Elut C18: Straight barrel cartridges, p/n 12102118) and analysis using Agilent 8890-5977 GC/MS.&nbsp;</p><p>Excellent linearity with R2 &gt; 0.995 was obtained for all pesticides considered for the study. Recoveries were obtained in the range of 80–120% with associated RSDs &lt; 15% at 0.005–0.080 ng/mL level of fortification.</p><h4><strong>Experimental</strong></h4><h5><strong>Instrument parameters</strong></h5><ul><li><strong>GC:</strong> <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=1&amp;search=8890"><strong>Agilent 8890</strong></a></li><li><strong>Column:</strong> Agilent <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=1&amp;search=J%26W+HP-5ms"><strong>J&amp;W HP-5ms</strong></a> UI 30 m × 0.25 mm, 0.25 μm&nbsp;</li><li><strong>Carrier Gas:</strong> Helium, constant flow, 1.2 mL/min&nbsp;</li><li><strong>Inlet:</strong> Agilent Multimode Inlet (MMI)</li><li><strong>MS:</strong> <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=1&amp;search=5977"><strong>5977 GC/MS</strong></a></li></ul><h4><strong>Conclusion&nbsp;</strong></h4><p>A simple, easy, and efficient method based on EPA 525.2 was implemented for the determination of 22 pesticides in water. The method demonstrated good sensitivity, precision, and accuracy, and allows for rapid analysis. The results demonstrate that pesticide residues can be detected below the current maximum residue levels (MRL) required by the BIS specifications. Acceptable recoveries and precision were obtained at concentrations as low as 5 ng/L for all pesticides. The method is ideally suited for use in a regulatory laboratory for the determination of pesticides in surface, drinking, and packaged drinking water.</p><h3><strong>2. MDCW / LECO: Exploring PFAS in Consumer Goods Using GCxGC and High-Resolution Mass Spectrometry</strong></h3><ul><li>Presentation</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/O_3_Alonso_6f61e3ea43.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Per- and polyfluoroalkyl substances (PFAS) are widely used in consumer and industrial products due to their unique physicochemical properties, but their persistence and potential health risks have made their detection increasingly important. This study focuses on developing an untargeted analytical approach for screening PFAS and related compounds in consumer goods using advanced chromatographic and mass spectrometric techniques.</p><p>The analytical workflow combines gas chromatography with time-of-flight mass spectrometry (GC-TOFMS) and comprehensive two-dimensional gas chromatography coupled with high-resolution TOFMS (GC×GC-HRTOFMS), using systems such as the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/1097"><strong>LECO Pegasus® BTX</strong> </a>and <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/38"><strong>Pegasus® HRT+</strong></a> platforms. Sample introduction is performed via thermal desorption or pyrolysis, enabling analysis of both volatile and complex matrices. High-resolution MS provides accurate mass measurements and elemental composition, which are essential for identifying unknown compounds and reducing matrix interferences.</p><p>In the first case study, anti-fog solutions were analyzed and found to contain a wide range of compounds, including fluorotelomer alcohols and related PFAS species. While GC-TOFMS enabled initial screening, high-resolution TOFMS was necessary to characterize unknown compounds through accurate mass determination and complementary ionization techniques (EI and PCI). This approach allowed tentative structural assignment using external databases, demonstrating the importance of HRMS in identifying compounds not present in standard libraries.</p><p>The second case study focused on chewing gum, a highly complex matrix with diverse chemical constituents and trace-level analytes. The use of GC×GC-HRTOFMS significantly improved chromatographic separation and spectral clarity, enabling detailed profiling of volatile and semi-volatile compounds. A dedicated PFAS screening workflow based on mass defect analysis and spectral filtering was applied, leveraging the characteristic CF₂ patterns of PFAS molecules to simplify data interpretation.</p><p>Despite the complexity of the sample, no PFAS were detected in the chewing gum, its packaging, or the box. Overall, the study demonstrates that combining GC×GC separation, high-resolution mass spectrometry, and advanced data processing tools provides a powerful and reliable strategy for untargeted PFAS screening in complex consumer products, particularly when unknown or emerging contaminants are of concern.</p><h3><strong>3. Shimadzu: Gas Chromatograph Nexis GC-2060</strong></h3><ul><li>Brochure</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/c184_e056_06c3456516.pdf"><strong>Full PDF for download</strong></a></li></ul><p>The Shimadzu <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=3&amp;search=Nexis+GC-2060"><strong>Nexis GC-2060</strong></a> represents a new generation of gas chromatographs, built on over 70 years of GC development and designed to serve as a flexible and future-proof analytical platform. It integrates the concept of <i>Analytical Intelligence</i>, which enables automated system monitoring, troubleshooting, and optimization, helping both experienced and less experienced users achieve reliable and consistent results. The system is highly configurable, supporting up to two injectors, three injection units, and four detectors simultaneously, allowing a single instrument to cover multiple analytical applications.</p><p>A key advantage of the Nexis GC-2060 is its versatility in sample introduction and detection. The Multi-Mode Injection Unit (MMI) supports a wide range of injection techniques, including split/splitless, PTV, direct injection, large-volume injection (LVI), and thermal desorption, significantly reducing the need for complex sample preparation. The system is also equipped with next-generation detectors such as FID and TCD, offering high sensitivity, stability, and linearity, with additional detector options (ECD, FPD, FTD, BID) enabling broad application coverage.</p><p>The instrument is designed to maximize laboratory efficiency and minimize downtime. Features such as tool-free column installation (ClickTek), automated startup/shutdown, Easy sTop maintenance mode, and Clean Pilot for automated column conditioning simplify routine operation and reduce manual intervention. In addition, Eco Idling technology automatically optimizes gas and power consumption during standby, significantly lowering operational costs while maintaining readiness for analysis.</p><p>From an analytical performance perspective, the Nexis GC-2060 delivers excellent reproducibility and sensitivity, supported by advanced autosamplers (e.g., AOC-30) and compatibility with third-party systems. The platform supports hydrogen carrier gas for faster analysis and includes smart gas management features such as automatic gas switching. Its modular design allows seamless integration with various sample preparation systems, autosamplers, and detectors, ensuring adaptability to evolving laboratory needs.</p><p>Overall, the Nexis GC-2060 combines high performance, operational efficiency, and flexibility in a single platform, making it suitable for a wide range of applications, including pharmaceutical analysis, environmental testing, food analysis, and energy-related measurements. Its scalability and continuous software updates ensure long-term usability and alignment with future analytical requirements.</p><h3><strong>4. Thermo Fisher Scientific: Accurate multi-component blast furnace gas analysis maximizes iron production and minimizes coke consumption</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/epm_AN_Iron_Production_Prima_PRO_bd5de98b44.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Over a billion tonnes of iron a year are produced in blast furnaces, representing around 94% of global iron production¹. The blast furnace consists of a large steel stack, lined with refractory brick. Iron ore, coke and limestone are dropped into the top of the furnace and preheated air blown into the bottom through nozzles called ‘Tuyeres’. Iron oxides are reduced in the melting zone, or ‘Bosh’, forming liquid iron (called ‘hot metal’) and liquid slag. These liquid products are drained from the furnace at regular intervals, and the blast furnace will run continuously for several years, until the refractory lining needs replacing.</p><p>Analysis of carbon monoxide (CO) and carbon dioxide (CO₂) give vital information on the efficiency of the reduction processes. Historically, two non-dispersive infrared (NDIR) analyzers were used, one to measure CO, the other CO₂. Additional discrete analyzers were required to monitor oxygen and hydrogen – typically paramagnetic O₂ analyzers and thermal conductivity analyzers for H₂.&nbsp;</p><p>Thermo Scientific™ process mass spectrometers have been widely used for many years for key gas analysis applications in iron and steel plants, including blast furnace, basic oxygen steelmaking, coke oven gas analysis, secondary steel process control, fuel gas analysis and direct reduction iron processes²</p><h4><strong>Process control requirements&nbsp;</strong></h4><p>The advantages of process MS over conventional analysis techniques have been proven over many years in the iron and steel industry. The ability to measure a wide range of components on a single analyzer, coupled with advanced calibration, data transmission, and self-diagnostic software, makes the modern mass spectrometer ideal for integration into the modern plant. On blast furnaces, superior gas analysis is being used to calculate gas efficiency, mass and heat balances, and heat profiles through probe analysis, as well as being an essential tool in the early detection of cooling water leaks and sample system failures.&nbsp;</p><p>Figure 2 shows 64 hours of data from a <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2305"><strong>Thermo Scientific™ Prima™ PRO Process MS</strong></a> monitoring the six gases in a blast furnace top gas every 10 seconds. The pulse every 12 hours is generated by an automatic nitrogen blowback from the sample conditioning system, to keep the sample probe clear of particulates.</p><h4><strong>Hydrogen analysis&nbsp;</strong></h4><p>An increase in the hydrogen level in the furnace can indicate a leak from the furnace cooling system, as water dissociates into hydrogen and oxygen in the furnace. This has implications both for plant efficiency and plant safety. Water leaks will lower the furnace temperature, causing heat loss and a consequent increase in fuel consumption. In extreme cases, damage to plant and personnel can be caused by ignition of these hazardous mixtures of explosive gases.&nbsp;</p><p>Figure 4 shows a plot of top gas hydrogen concentration measured by Thermo Scientific process MS over a 24-hour period, with the departure of the measured H2 value from that predicted by the mass balance model indicating a water leak. This leak was caused by the failure of a cooling member, and the furnace was taken off blast for repair. The mass spectrometer’s ability to provide fast, accurate hydrogen analysis removes the need for an additional discrete analyzer.&nbsp;</p><p>Gas composition measurement is particularly important during the end-of-campaign blowdown that takes place prior to rebuilds and relines, because explosive gas mixtures can be generated.&nbsp;</p><h4><strong>Probe analysis&nbsp;</strong></h4><p>The fast analysis provided by MS offers another significant advantage over discrete analyzers—a number of process streams can be analyzed using a single instrument. This is achieved using a fully automated multi-inlet system, designed to switch between sample streams at high speeds with minimal sample flushing times. For example, as well as furnace top gas, the MS can also analyze gases from probes placed above and below the burden (the furnace charge of iron ore, coke and limestone). These are known as above-burden and sub-burden probes and provide valuable information on fuel efficiency, iron conversion and furnace charging. Figure 5 shows a schematic of these two probes; they can be moved across the furnace to build a cross-sectional profile of the furnace.</p><h4><strong>Summary&nbsp;</strong></h4><p>Thermo Scientific process mass spectrometers have been successfully monitoring blast furnace off gas at many of the world’s iron and steel companies for over 30 years. For a blast furnace producing 5,000 tonnes a day, a reduction in coke consumption of just 10 kg per tonne of iron produced provides a payback of over $10,000 a day. Users report that the combination of fast, accurate MS gas analysis for gas efficiency, heat and mass balances and hydrogen analysis, with advanced process control and mathematical modeling, has reduced coke consumption by up to 100 kg per tonne and increased iron production. Upgrading to Prima PRO MS can therefore result in complete installation payback within a few weeks.&nbsp;</p><ul><li>Reduces coke consumption&nbsp;</li><li>Produces consistent quality iron&nbsp;</li><li>Reduces downstream processing costs&nbsp;</li><li>Detects water leaks fast&nbsp;</li><li>Improves thermal control of furnace&nbsp;</li><li>Enables safer operation during blowdown</li></ul>

News from LabRulezGCMS Library - Week 14, 2026

Article

Application

Academy

Video

Presentation

The Multidimensional Chromatography (MDC) Workshop draws experts in this exciting field to share and discuss their research.

The Multidimensional Chromatography Workshop

Eurachem is a European network promoting international traceability of chemical measurements and good analytical practice. It provides expert guidance, supports method validation, uncertainty evaluation, proficiency testing, and facilitates discussion on technical and policy issues in analytical quality.

Eurachem

Everything from the world of analytical chemistry in one place. We connect people in solving their problems. At Labrulez you will find all the necessary information easily, quickly and clearly. Stop searching and start finding.

LabRulez

Mestrelab Mnova MSChrom software

Mnova MSChrom (Formerly MS) provides a common interface for different vendor data and automates all functionality such as data importing and display, integration, background subtraction, display of extracted mass chromatograms, molecule match, enumeration of molecular formulae, etc.

<h3><strong>Process, analyze and report your LC-MS and GC-MS data from your different instruments</strong></h3>
<p>Mnova MSChrom (Formerly MS) provides a common interface for different vendor data and automates all functionality such as data importing and display, integration, background subtraction, display of extracted mass chromatograms, molecule match, enumeration of molecular formulae, etc.</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_MS_Chrom_Effortlessly_analyze_and_report_LCMS_and_GCMS_data_from_a_wide_range_of_instruments_b7f5482cde.jpg" alt="Mestrelab Research: Mnova MSChrom - Effortlessly analyze and report LCMS and GCMS data from a wide range of instruments."/></p>
<blockquote>
<h4><a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwslf"><strong>Visit MestreLab Research MSChrom product page to learn more!</strong></a></h4>
</blockquote>
<h3><strong>MSChrom Highlights</strong></h3>
<ul>
<li><strong>Common interface</strong> to visualize your data from different vendors.</li>
<li><strong>Automate all functionality</strong> such as data importing and display, integration, background subtraction, display of extracted mass chromatograms, molecule match, enumeration of molecular formula, etc.</li>
<li><strong>Verify proposed structures</strong> by automatically matching molecular ion and isotope peaks, and potentially the MS/MS fragmentation peaks.</li>
<li><strong>Predict the isotope clusters</strong> of a molecular formula with various adducts/losses and compare with observed mass spectrum.</li>
<li><strong>Process and report</strong> MS data on your computer, improves the efficiency and save time for more complex problems.</li>
<li><strong>Improve your efficiency</strong> by automating and customizing the analysis and reporting in batch mode or in real-time using Mnova scripts.</li>
<li>Make your <strong>analytical results searchable</strong> using Mnova DB!</li>
<li><strong>Calculate MS peak purity.</strong> The Mnova MS peak purity shows the curves associated to the most abundant mass peaks under the selected chromatogram peak.</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_MS_Chrom_Opens_the_power_of_the_technique_to_all_non_expert_users_9ccef334fa.jpg" alt="Mestrelab Research: Mnova MSChrom - Opens the power of the technique to all non-expert users."/></p>
<h3><strong>Mnova MSChrom Features</strong></h3>
<h4><strong>Background Subtraction</strong></h4>
<ul>
<li>This new feature is designed to facilitate background subtraction in your datasets, offering the capability to apply mass spectra and UV subtraction to lower impurities and noisy common peaks obtained from your analytical system, etc. to achieve more precise data analysis.</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_MS_Chrom_Sample_2_and_blank_1_used_to_apply_MS_Background_Subtraction_and_the_result_3_6a554048a8.jpg" alt="Mestrelab Research: Mnova MSChrom - Sample, 2, and blank, 1, used to apply MS Background Subtraction and the result, 3."/></p>
<h4><strong>New Enhanced Peak Picking Algorithm and Blind Regions</strong></h4>
<ul>
<li><p>Now, MSChrom includes a new <strong>Enhanced Peak Picking Algorithm</strong> providing an alternative to the Classic algorithm used in previous versions of MSChrom. Within <strong>Enhanced</strong> peak picking algorithm new settings are available to reproduce your best results in terms of detection and integration, including Baseline Correction, smoothing features, and a new functionality based on Saturated levels, where users can set an abundance threshold to identify those overloaded peaks due to detector saturation, and perform corrections on them.</p>
</li>
<li><p>Introducing the new <strong>Blind Regions</strong> tool-a highly beneficial addition. This tool enables the selective exclusion of those undesired regions from chromatograms during analytical processes as peak picking or any general data treatment. Blind Regions will remain ignored saving time, resources, providing better reproducible results. It proves especially helpful in cases where challenges arise in specific regions (solvent front in LC, column bleeding in GC, etc.) or, for instance, when opting to discard the limits of the chromatogram.</p>
</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_MS_Chrom_Chromatographic_Peak_Detection_Settings_panel_and_Blind_Regions_table_displayed_after_peak_picking_9f4b2b6def.jpg" alt="Mestrelab Research: Mnova MSChrom - Chromatographic Peak Detection Settings panel and Blind Regions table displayed after peak picking process and applying two blind regions on the chromatogram."/></p>
<h4><strong>Combine NMR and LC-MS or GC-MS Data in the Same Document</strong></h4>
<ul>
<li>Automatically open analytical data from instruments like Agilent, Bruker, JEOL, Thermo, and Waters, along with data in mzData or mzXML formats (<a href="http://www2.mestrelab.com/l/271522/2024-04-10/3p2gs6"><strong>refer to supported formats here</strong></a>).</li>
<li>Integrate peaks in TIC, MS, and UV/ELSD traces, either automatically or manually.</li>
<li>Choose mass spectra based on TIC peaks, with or without background subtraction, and display them in either centroid or profile mode.</li>
<li>Manually co-add mass spectra, and seamlessly analyze and report NMR and MS data together in the same document</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_MS_Chrom_Combine_NMR_and_LC_MS_or_GC_MS_Data_in_the_Same_Document_a575d33699.jpg" alt="Mestrelab Research: Mnova MSChrom - Combine NMR and LC-MS or GC-MS Data in the Same Document."/></p>
<h4><strong>Effortlessly Generate EMC/EIC, UV Traces, and UV Spectra</strong></h4>
<ul>
<li>Create Extracted Mass/Ion Chromatograms (EMC/EIC) within a specified mass range or at a particular m/z value.</li>
<li>Generate UV Traces effortlessly by selecting a wavelength from a DAD trace.</li>
<li>Easily extract UV spectra at chosen retention times from a PDA total absorbance chromatogram.</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_MS_Chrom_Effortlessly_Generate_EMC_EIC_UV_Traces_and_UV_Spectra_e80492edfa.jpg" alt="Mestrelab Research: Mnova MSChrom - Effortlessly Generate EMC/EIC, UV Traces, and UV Spectra."/></p>
<h4><strong>Automatic Molecule Matching for Structure Confirmation</strong></h4>
<ul>
<li>Beyond its extensive NMR structure confirmation tools within the NMR plugin, Mnova MSChrom introduces the molecular match feature, an invaluable resource for verifying structures through LC/GC/MS analysis.</li>
<li>This functionality is exceptionally swift and user-friendly, ensuring accessibility for all users, including those new to the field.</li>
<li>Import chemical structures and let the software automatically confirm matches with your experimental data. Customize match criteria by selecting adducts, losses, mass accuracy, score thresholds, etc.</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_MS_Chrom_Automatic_Molecule_Matching_for_Structure_Confirmation_04d66572d1.jpg" alt="Mestrelab Research: Mnova MSChrom - Automatic Molecule Matching for Structure Confirmation."/></p>
<h4><strong>Isotope Cluster Prediction for Elemental Composition Verification</strong></h4>
<ul>
<li>The feature enables users to propose one or multiple molecular formulas and anticipate their mass peaks using a predefined list of adducts or losses.</li>
<li>Mnova MSChrom generates a list of molecular ion and isotopic peaks, automatically aligning them with experimental peaks, if present.</li>
<li>Customize the display by choosing the desired prediction, along with the corresponding adduct or loss, for comparison on the spectrum.</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_MS_Chrom_Isotope_Cluster_Prediction_for_Elemental_Composition_Verification_7f75f9d6c3.jpg" alt="Mestrelab Research: Mnova MSChrom - Isotope Cluster Prediction for Elemental Composition Verification."/></p>
<h3><strong>Mnova MSChrom Market and Users</strong></h3>
<ul>
<li>Teaching MS and Chromatography to chemistry departments</li>
<li>Research in organic, medicinal and environmental chemistry</li>
<li>Quality control in chemical and pharmaceutical companies</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_MS_Chrom_users_507a260da1.jpg" alt="Mestrelab Research: Mnova MSChrom users."/></p>
<h3><strong>Frequently Asked Questions</strong></h3>
<h5><strong>How can I know if my data is compatible with Mnova?</strong></h5>
<p><em>Mnova MS supports most of the different MSChrom data formats. You can check it on the MSChrom supported format table <a href="http://www2.mestrelab.com/l/271522/2024-04-10/3p2gs6"><strong>here</strong></a>. Please let us know if your MSChrom data format is not in the list.</em></p>
<h5><strong>How much does the MSChrom module cost?</strong></h5>
<p><em>You can find the cost of this module in our online store. You can also check out for any combo option if you have or you need Mnova NMR. For any questions about pricing you can always contact us directly at <strong>sales@mestrelab.com</strong></em></p>
<h5><strong>I have Mnova NMR and I am wondering if I could add my MS data to my NMR reports.</strong></h5>
<p><em>Yes. You can open NMR and MS data in the same document, and cut/paste the MSChrom display to the same page of NMR data if needed. Or you can create a display template to automatically format the reports.</em></p>
<h5><strong>Can I use my MSChrom data for verification purposes?</strong></h5>
<p><em>Yes. Run Molecule Match in Mnova MSChrom to verify the elemental composition automatically, or run Mnova Verify to verify a proposed structure against your MS data (Mnova Verify needs a separate license).</em></p>
<h5><strong>Can I use it to process my High Resolution MSChrom data?</strong></h5>
<p><em>Yes. Both high resolution and low resolution MS data can be used by Mnova MSChrom. Just make sure you set the proper mass tolerance parameters when you do Molecular Match.</em></p>
<h5><strong>Can I try Mnova MSChrom?</strong></h5>
<p><em>Yes, you can download a 45-day trial license of any of our products. The Mnova MSChrom module is included within the main Mnova installer. Download Mnova and try it now!</em></p>
<h3><strong>Case Studies</strong></h3>
<h4><strong>Automated analysis and reporting LC/MS and NMR together for compound registration – A case study</strong></h4>
<p>A pharma company does quality control of their compounds using both NMR and LC/MS before registration, and generates the analysis reports in their own format. Based on their requirement, we developed a Mnova script (R_NMR_MS.qs) that does all of this automatically.</p>
<blockquote>
<p><a href="http://www2.mestrelab.com/l/271522/2024-04-10/3p2gs9"><strong>read more</strong></a></p>
</blockquote>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_MS_Chrom_Automated_analysis_and_reporting_LC_MS_and_NMR_together_for_compound_registration_A_case_study_8003aab1ff.jpg" alt="Mestrelab Research: Mnova MSChrom - Automated analysis and reporting LC-MS and NMR together for compound registration – A case study."/></p>


Mestrelab Mnova Gears – Chrom Best Method software

Chrom Best Method is a vendor agnostic tool that can seamlessly screen and compare several chromatographic methods, then suggest the one that is more likely to yield a pure compound.

<h3><strong>Automated solution for selection of the optimal separation method</strong></h3>
<p>Data processing and comparison between different chromatographic methods can quickly form a bottleneck when large amounts of data is generated, particularly when multiple different instruments are involved.</p>
<p><strong>Chrom Best Method</strong> is a vendor-agnostic tool that can seamlessly <strong>screen and compare several chromatographic methods</strong>, then suggest the one that is more likely to yield a pure compound. Chrom Best Method <strong>automates LC-MS data processing</strong>, <strong>target and impurity identification</strong>, <strong>method scoring</strong>, and <strong>report generation</strong>, to provide quick, smart, and robust answers, whilst still allowing for full review and overriding of results to accommodate users’ needs.</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Best_Method_software_Find_the_best_separation_conditions_for_your_compounds_with_Chrom_Best_Method_7d0d3f9805.jpg" alt="Mestrelab Research: Save time and money – find the best separation conditions for your compounds with Chrom Best Method!"/></p>
<blockquote>
<h3><a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwskj"><strong>Visit MestreLab Research Mnova Gears – Chrom Best Method product page to learn more!</strong></a></h3>
</blockquote>
<h3><strong>Chrom Best Method Benefits</strong></h3>
<ul>
<li>Effective, <strong>vendor-neutral analysis and comparison of your LC-MS data from different instruments</strong> in one software package.</li>
<li>Seamless <strong>evaluation of several methods</strong> for many targets in a single run, which accommodates <strong>HT experimentation</strong>.</li>
<li>Meaningful <strong>method scores</strong> based on your criteria, preferences, and operational requirements.</li>
<li>Substantial <strong>reduction in the time spent</strong> on manual analysis and creation of reports.</li>
<li>Effective <strong>result visualization and interpretation</strong>, enabling quick and confident decision making.</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Best_Method_software_2_8cff8a724b.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Chrom Best Method software"/></p>
<h3><strong>Chrom Best Method Features</strong></h3>
<ul>
<li><strong>Automated data preparation, analysis, and reporting of results</strong></li>
<li>Comprehensive <strong>method scoring</strong> that generates meaningful results</li>
<li>Powerful target <strong>peak assignment options</strong> and <strong>detection of impurities</strong></li>
<li><strong>Multiple ways to provide target information</strong> (using a structure, dataset file name, mapping file, or parameters)</li>
<li><strong>Flexible ion matching and analysis options</strong> that fit multiple-use cases</li>
<li>Optimized <strong>algorithm for chiral screening</strong></li>
<li>Possibility to <strong>screen methods on different targets in a single run</strong></li>
<li><strong>Manual review</strong> by exception of scoring and <strong>ability to override results</strong></li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Best_Method_software_ccc0c0e0ad.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Chrom Best Method software."/></p>
<h3><strong>Purification Workflow</strong></h3>
<h4><strong>More Automation</strong></h4>
<p>Looking for an enterprise-level solution for improving your purification and data management procedures? Check the <a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwskm"><strong>Fraction Analysis</strong></a> and <a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwskq"><strong>Quality Control</strong></a> bricks that also run in full automation with Mgears. You have the complete flexibility to combine and adapt these solutions to your standard procedures to reap even more benefits to your organization.</p>
<p><a href="http://www2.mestrelab.com/l/271522/2024-04-10/3p2gsh"><strong>Contact us</strong></a> for more information.</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Best_Method_software_4_f25f63daa7.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Chrom Best Method software"/></p>
<h3><strong>Markets</strong></h3>
<p>Academic, Government &amp; Industrial</p>
<h4><strong>Who should be using Chrom Best Method?</strong></h4>
<p>Organic chemists, analysts, QC experts, and researchers using quantitative chromatographic methods for quality control, concentration/purity determination, or monitoring/optimization of reactions in one of the following markets and applications:</p>
<ul>
<li><p>Pharmaceutical / Drug development industry</p>
</li>
<li><p>Food &amp; Beverage industries</p>
</li>
<li><p>Personal care and Cosmetics</p>
</li>
<li><p>Fine chemical synthesis industries</p>
</li>
<li><p>Polymer industries</p>
</li>
<li><p>Academic research laboratories</p>
</li>
<li><p>Contract Research Organizations (CROs) offering purification services</p>
</li>
<li><p>Compound purification for subsequent use in studies or commercialization</p>
</li>
<li><p>Isolation of unknown impurities in finished products, natural products, or in the environment for structural disclosure, study, etc.</p>
</li>
<li><p>Chiral separation to remove unwanted enantiomers obtained during organic synthesis</p>
</li>
</ul>


Mestrelab Mnova Gears software

This comprehensive software suite, designed for building automation workflows, caters to your analytical data needs, spanning NMR, LC/GC-MS, and more.

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

Mestrelab Mnova Gears – Fraction Analysis software

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

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


Mestrelab Mnova Gears – Chrom QC software

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

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


Mestrelab Mnova Gears – Affinity Screen software

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

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


Products focused on Software from SciY/Mestrelab Research - page 2

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