<p><strong>Concerns about injecting water into a GC system largely come from older column designs, where stationary phases were simply coated and could be affected by water exposure. Modern capillary columns are typically chemically bonded, which improves resistance to water injections and even supports water rinsing in many cases.</strong></p><p>One practical exception involves <strong>very polar polyethylene glycol </strong>(PEG / “wax”) phases. Because these phases strongly interact with water, repeated aqueous injections can allow water to accumulate and gradually shift selectivity. For many PEG-based columns, minimizing frequent water injections helps maintain consistent performance.</p><p>A separate—and often more important—issue is water’s<strong> very large vapor expansion in a hot inlet</strong>. If the vapor volume exceeds the inlet liner capacity, backflash can occur, sending sample vapor into cooler, unheated zones and increasing the risk of carryover. Using smaller injection volumes helps reduce this risk.</p><p>In workflows where water is the<strong> sample matrix </strong>(for example, volatile analysis), analytes may elute at relatively low oven temperatures while water and higher-boiling residues can linger. Periodic bake-off (high-temperature cleanup steps) is commonly used to restore column performance when water remains on the phase at low temperatures.</p><p>In summary, the biggest hesitation about water injections is rooted in legacy, coated column stories. With chemically bonded phases, the key considerations tend to be inlet expansion/backflash behavior, water retention on very polar phases, and routine maintenance practices like bake-out.</p><blockquote><h4><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/1571"><strong>Zebron ZB-WAX</strong><i><strong>PLUS</strong></i><strong> GC Columns</strong></a></h4><ul><li>100% aqueous stable, excellent for aqueous samples; bonded and solvent rinseable</li><li>Extremely inert for acidic compounds</li><li>Enhanced selectivity for low boiling solvents; high retention of alcohols and chlorinated solvents</li><li>Increased efficiency at 20&nbsp;°C</li></ul></blockquote>

Water in GC: Safe or Risky? Here’s What You Need to Know

<p><strong>🎤 Presenter:</strong> <strong>Paul-Albert Schneide </strong>(University of Copenhagen)</p><p>💾 <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/paper/32780"><strong>PDF presentation</strong></a></p><h3><strong>Abstract</strong></h3><p><strong>Tensor decomposition methods such as PARAFAC and PARAFAC2 have been proposed for resolving co-elutions, and extracting purified spectra in two-dimensional chromatography datasets. However, the application of these methods is usually restricted to local regions-of-interest (ROIs). Therefore, additional pre-processing steps, are required and processing multiple samples at once can be difficult due to retention time shifts (e.g., it is difficult to define a ROI that captures the same analyse signal in multiple samples).</strong></p><p>This work presents an application of fast, shift-invariant tensor decomposition, which was used for the decomposition of full-scale GCxGC-VUV datasets. The results show that chemical groups can be resolved, which are non-separable with conventional, template-based approaches, such as aliphates and olefines, Furthermore, the extracted peak areas are in good agreement with the quantitative results of the reference methods (e.g., bromine number for olefines).</p><h2><strong>Video Transcription</strong></h2><h3><strong>Background and Motivation</strong></h3><p>The project originated from a collaboration initiated by Alexandra Alvich from IFPEN, who approached Prof. Rasmus Bro’s research group at the University of Copenhagen for help analyzing a GC×GC-VUV dataset acquired during her PhD research. The work was then continued by Paul-Albert Schneider and Jesper Henri from the Technical University of Denmark.</p><p>The primary objective was to develop a simpler and less manually intensive approach for petrochemical group quantification while maintaining strong quantitative performance and spectral interpretability.</p><p>According to Schneider, the proposed method is based on two key principles:</p><ul><li>Simple implementation with a minimal number of tuning parameters</li><li>Accurate estimation of peak patterns, VUV spectra, and peak areas</li></ul><p>The workflow specifically targets group-level petrochemical analysis rather than individual compound identification.</p><h3><strong>Data Analysis Workflow</strong></h3><p>The presented workflow begins with a collection of GC×GC-VUV measurements. In this study, the researchers analyzed:</p><ul><li>14 gas oil samples</li><li>24 total measurements, including replicates</li><li>Samples processed using different treatment methods</li></ul><p>Initial preprocessing was performed using a dedicated plug-in module developed during Alexandra Alvich’s PhD work. The preprocessing included:</p><ul><li>Signal smoothing</li><li>Downsampling</li><li>Basic data conditioning</li></ul><p>The processed data were then submitted to the decomposition engine developed by the Copenhagen research group. The decomposition produced:</p><ul><li>Resolved VUV spectra</li><li>GC×GC chromatographic landscapes</li><li>Peak areas or peak volumes</li></ul><p>An in-house spectral library from IFPEN was subsequently used to verify that the extracted spectra corresponded to known petrochemical groups, enabling group-level quantitative analysis.</p><p>Importantly, the workflow currently requires only a single major tuning parameter: the number of components used in the decomposition model. The researchers also noted ongoing efforts to automate this selection step.</p><h3><strong>Comparison with Existing Template-Based Methods</strong></h3><p>The study benchmarked the new approach against Alexandra Alvich’s previously developed template-based quantification method.</p><p>In the template-based workflow:</p><ul><li>Elution regions are predefined using a grid structure</li><li>Peak intensities within those regions are summed</li><li>Quantitative estimates are obtained for specific petrochemical classes</li></ul><p>Although the template-based strategy demonstrated strong performance compared with other analytical techniques, Schneider highlighted several limitations:</p><ul><li>Sensitivity to retention time shifts</li><li>Manual adjustment of integration regions</li><li>Dependence on prior knowledge of coeluting compounds</li></ul><p>The new decomposition-based method was designed to reduce manual intervention and improve robustness against chromatographic variability.</p><h3><strong>Shift-Invariant Trilinear Decomposition</strong></h3><p>The proposed workflow is conceptually related to PARAFAC and multivariate curve resolution methods.</p><p>One important advantage of GC×GC-VUV data is the applicability of the Beer–Lambert law, which enables mathematically structured decomposition approaches.</p><p>The researchers evaluated two possible strategies:</p><ol><li>Decomposing each sample individually</li><li>Decomposing all samples simultaneously after concatenation into one large dataset</li></ol><p>The second strategy became the central focus of the work. Multiple samples were concatenated into a large matrix and factorized to extract shared chemical information across all measurements simultaneously.</p><p>Unlike many conventional GC×GC deconvolution pipelines, the workflow does not rely on a prior region-of-interest detection step. Instead, the entire dataset is decomposed directly.</p><h3><strong>Addressing Retention Time Shifts</strong></h3><p>A critical challenge for PARAFAC-type models is the assumption of strict trilinearity. In GC×GC datasets, however, second-dimension retention time shifts caused by temperature programming violate this assumption.</p><p>Schneider demonstrated how standard one-component PARAFAC models fail to properly model shifted peaks, leaving characteristic residual patterns. When fitting additional components, conventional models often allocate extra components to describing peak shifts instead of resolving true coeluting compounds.</p><p>The shift-invariant model solves this issue by explicitly accounting for chromatographic shifts. As a result:</p><ul><li>Large shifted peaks are modeled correctly</li><li>Residuals are minimized</li><li>Small coeluting peaks become resolvable</li></ul><p>The algorithm uses fast Fourier transform (FFT)-based operations internally to correct for chromatographic shifts efficiently.</p><p>According to the presentation, the approach is also significantly faster than PARAFAC2, which is commonly used for shifted datasets.</p><p>The researchers additionally described extensions of the model that can accommodate:</p><ul><li>Retention time shifts</li><li>Peak shape variations</li><li>Additional flexibility without losing uniqueness properties</li></ul><h3><strong>Quantitative Results</strong></h3><p>The team applied a seven-component model to the complete dataset containing 24 GC×GC-VUV measurements.</p><p>The decomposition extracted seven characteristic VUV spectra, which were compared against the IFPEN in-house spectral library. The extracted spectra matched known petrochemical group signatures very well.</p><p>The resolved components included:</p><ul><li>Two monoaromatic components</li><li>Two diaromatic components</li><li>Additional petrochemical group patterns</li></ul><p>For quantitative evaluation, chemically related components were grouped together.</p><h4><strong>Reproducibility</strong></h4><p>Replicate measurements demonstrated strong quantitative reproducibility:</p><ul><li>Relative standard deviations below 10%</li><li>Consistent peak area estimation across petrochemical groups</li></ul><h4><strong>Comparison with the Template-Based Approach</strong></h4><p>The decomposition workflow showed good agreement with the existing template-based quantification strategy, with monoaromatics representing the main discrepancy requiring further investigation.</p><p>Schneider explained that the differences were likely related to relative response factor scaling used in the template-based method but not yet implemented in the decomposition workflow at the time of the presentation.</p><h4><strong>Future Development</strong></h4><p>The researchers outlined several next steps for the project:</p><ul><li>Running models on individual samples to achieve higher resolution</li><li>Resolving sulfur-containing compounds</li><li>Extracting more sample-specific differences</li><li>Automating component number selection</li><li>Investigating deviations in monoaromatic quantification</li><li>Integrating the workflow into an open-source software project</li></ul><p>The team also expressed interest in future collaboration with other researchers working on related GC×GC data analysis workflows.</p><h3><strong>Conclusion</strong></h3><p>The presented shift-invariant trilinear decomposition workflow demonstrated promising performance for automated petrochemical group analysis in GC×GC-VUV datasets. By combining robust mathematical modeling with minimal manual intervention, the method offers a simplified alternative to traditional template-based approaches while maintaining strong quantitative agreement and spectral interpretability.</p><p>The work highlights the growing role of advanced multivariate data analysis strategies in comprehensive chromatography and demonstrates how shift-aware decomposition methods can significantly improve the analysis of highly complex petrochemical datasets.</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>

One-shot tensor decomposition of full-scale GC×GC-VUV datasets for resolving petrochemical groups (Paul-Albert Schneide, MDCW 2026)

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 11th May 2026? Check out new documents from the field of the gas phase, especially GC and GC/MS techniques!</strong></p><blockquote><p><span style="font-size:20px;">👉 </span><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library"><span style="font-size:20px;"><strong>SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT GCMS AND RELATED TECHNIQUES</strong></span></a></p></blockquote><blockquote><p><strong>👉 Need info about different analytical techniques?</strong> Peek into <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library"><strong>LabRulezLCMS</strong></a> or <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library"><strong>LabRulezICPMS</strong></a> libraries.</p></blockquote><p>This week we bring you application note by<strong> Shimadzu, </strong>poster by <strong>MDCW / William &amp; Mary</strong> and brochure by <strong>Thermo Fisher Scientific!</strong></p><h3><strong>1. MDCW / William &amp; Mary: Optimizing Solvent Selection and Data Reduction Workflows for GC×GC Fire Debris Analysis</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/P_14_O_Brien_63304669ee.pdf"><strong>Full PDF for download</strong></a></li></ul><section><div><div><div><div><div><div><h5><strong>What are Ignitable Liquid Residues (ILRs)?&nbsp;</strong></h5><ul><li>Chemical remains of ignitable liquids (IL) (e.g., gasoline or diesel) that did not fully burn during a fire&nbsp;</li><li>ILRs are usually petroleum-based products and contain complex mixtures of volatile chemicals, like hydrocarbons&nbsp;</li></ul><h5><strong>Forensic Analysis of ILRs&nbsp;</strong></h5><ul><li>Collection of porous materials like wood from the fire’s point of origin&nbsp;</li><li>Must be stored in airtight containers to prevent volatile ILR from evaporation&nbsp;</li><li>Passive headspace extraction onto activate charcoal strips (ACS) is used to extract ILRs from debris, and dichloromethane (DCM) is used to extracts ILRs from charcoal strips&nbsp;</li><li>Emerging is the use of two-dimensional gas chromatography – time of fight - mass spectrometry (GC×GC-TOFMS), with higher separation and resolution</li><li>Resulting chromatograms presents a pattern of peaks which can be used to identified specific type of accelerant used&nbsp;</li></ul><h5><strong>Chemometrics&nbsp;</strong></h5><ul><li>The discipline that focuses on the application of statistical and mathematical methods to analyze chemical data and extract meaningful information (Bovens, 2019)&nbsp;</li><li>Helps make sense of large datasets from analytical instruments, find pattens, and classify samples</li></ul><h4><strong>Methods</strong></h4><h5><strong>Analytical Instrumentation&nbsp;</strong></h5><ul><li>LECO corporation <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/1097"><strong>BTX4D GC×GC-TOFMS</strong></a> with <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/1289"><strong>Paradigm Shift reverse fill-flush (RFF) flow modulator</strong></a></li></ul><h5><strong>Software&nbsp;</strong></h5><ul><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/1873"><strong>ChromaTOF Sync 2D</strong></a> (LECO corporation)&nbsp;</li><li>R Statistical Software</li></ul><h4><strong>Conclusions</strong></h4><p>This study demonstrated that the use of chemometrics can be integrated into a data processing workflow to better understand data sets and create a streamlined process. Using UMAP, patterns identified that were not originally seen in PCA lead to the preferred solvents of ILR extraction being hexane and methanol. Since UMAP allowed visualization of local and global structures, groupings of gasoline samples allowed for better analysis of solvent effect.</p><h3><strong>2. Shimadzu: Multiresidue Pesticides Analysis in Solvent Extract of Annatto (Natural Color Additive) Using </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMS-TQ8050+NX"><strong>GCMSTQ8050 NX</strong></a></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_06_sip_gc_043_en_95576a9ac4.pdf"><strong>Full PDF for download</strong></a></li></ul><h5><strong>User Benefits</strong></h5><ul><li>&nbsp;Accurate and reproducible trace level quantitation of pesticides in highly pigmented complex matrix using Ultra-fast GCMSTQ8050 NX and QuEChERS extraction</li><li>Single-laboratory partial validated method for LOQ determination meeting regulatory guidelines</li><li>Ease of instrumental method optimization using GCMS Smart Pesticides Database Ver.2 from Shimadzu Corporation</li></ul><p>Annatto is an orange-red condiment and food colorant derived from the seeds of the achiote tree (Bixa Orellana) (Fig. 1). It is often used to impart a yellow to red-orange color to foods, but sometimes also for its flavor and aroma. Similar effects can be obtained by extracting some of the color and flavor principles from the seeds, which are then added to the food. Annatto and its extracts are now widely used in an artisanal or industrial scale as a coloring agent in many processed food products, such as cheeses, butter, baked goods, potatoes, snack foods, breakfast cereals, smoked fish etc. In these uses, Annatto is a natural alternative to synthetic food coloring compounds.&nbsp;</p><p>Owing to its large culinary uses and other diverse applications, use of chemical pesticides for its production in large quantities is imperative. Dye extraction process may result in concentration of pesticides and in turn contribute to adverse impact on human health when incorporated in various preparations. Hence quantitation of residual pesticides in Annatto extract becomes very important. As the oleoresin is a complex matrix, it is required to develop a rugged, sensitive and efficient method for extraction of residual pesticide and its analysis.&nbsp;</p><p>This study reports a highly sensitive method for simultaneous quantification of multiple pesticides in highly pigmented complex matrix of Annatto using modified QuEChERS[1] with triple quadrupole gas chromatography (GC-MS/MS) system.</p><h4><strong>Materials and Methods</strong></h4><p>For this study, customized reference standard mixture of most commonly observed pesticides in Annatto seeds was procured from Restek Corporation.</p><p>The calibration standards were analyzed from 0.5 to 1000 μg/L. Linearity was plotted by external standard method and using weighted regression of 1/C2. Sample was spiked at 3 levels i.e., 10, 25 and 100 μg/kg. Recovery samples were prepared in 6 replicates at each level. <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMS-TQ8050+NX"><strong>GCMS-TQ8050 NX</strong></a> (Fig. 2), manufactured by Shimadzu Corporation Japan, was used for quantitation. LabSolutions InsightTM was used for data processing, which helped in evaluating validation parameters with ease.</p><h4><strong>Conclusion</strong></h4><p>This study shows that the modified QuEChERS method combined with GC-MS/MS system is a reliable and efficient tool to quantify residual pesticides in Annatto extract sample. Although Annatto extract is a highly pigmented complex matrix, the modified QuEChERS method significantly reduces interference. Also, extremely sensitive Shimadzu GC-MS/MS allows trace level detection even after multifold dilution of sample. This helps in reducing contamination and enhancing ruggednessresulting in reproducible detection of analytes.</p><h3><strong>3. Thermo Fisher Scientific: Sentinel PRO 710 environmental mass spectrometer Precise real time gas analyzer for toxic volatile organic compounds</strong></h3><ul><li>Product specification</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/sentinel_pro_710_spec_sheet_en_886523bfc2.pdf"><strong>Full PDF for download</strong></a></li></ul><p>The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=3&amp;search=Sentinel+PRO"><strong>Thermo Scientific™ Sentinel PRO Environmental Mass Spectrometer </strong></a>is a highly reliable and versatile gas analyzer ideal for reporting the presence of toxic VOCs from fugitive emissions in industrial settings to ensure worker safety.</p><h4><strong>Fugitive emissions of toxic VOCs&nbsp;</strong></h4><p>Wherever there is potential danger for fugitive emissions of toxic organic vapors from a chemical production unit, regulating authorities often require plants to keep records of ambient vapor concentrations to protect workers from exposure. Various forms of capture include evacuated vessels, organic vapor monitors, or purge and trap devices, all of which require samples to be sent for analysis. Alternatively, electrochemical sensors or open path FT-IR spectroscopy can provide more immediate results. However, none of these technologies are capable of providing the spatial and temporal resolution required to qualify as actionable information.&nbsp;</p><h4><strong>Analytical platform&nbsp;</strong></h4><p>The primary feature of the Sentinel PRO mass spectrometer is the magnetic sector analyzer. This field-proven technology has demonstrated the strongest performance for industrial on-line gas analysis. Magnetic sector technology offers precision, accuracy, long intervals between calibrations. The new touchscreen interface further enhances usability, providing intuitive in-person operation, simplified maintenance, and real-time data viewing. Multi-role user permissions ensure security and control allowing operators to customize settings based on their specific needs.&nbsp;</p><h4><strong>Comprehensive data collection&nbsp;</strong></h4><p>With speed and precision, the Sentinel PRO analyzer monitors all the critical areas for short-term exposure levels of toxic VOCs, and also provides accurate and time-weighted average exposure data. With a high number of sample points available, many can be located close to potential leak points such as valve stems, etc., enabling leak detection and correction before any toxic hazard is created.&nbsp;</p><h4><strong>Membrane inlet mass spectrometry&nbsp;</strong></h4><p>The analyzer is fitted with a membrane inlet to reduce the pressure of the sample air from atmospheric to the working pressure of the enclosed ion source. This allows a method of sample introduction that greatly enhances the system’s sensitivity to VOCs. Since the membrane is more permeable to VOCs than to major air gases, it provides enrichment by several orders of magnitude, enabling detection as low as 5 ppb (species dependent) permits easy membrane replacement during annual routine maintenance to minimize downtime and increase productivity.</p></div></div></div></div></div></div></section>

News from LabRulezGCMS Library - Week 20, 2026

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Poster

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

The Multidimensional Chromatography Workshop

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Phenomenex is a global technology leader committed to developing novel analytical chemistry solutions that solve the separation and purification challenges of researchers in industrial, government and academic laboratories.

Phenomenex

LECO ChromaTOF Software

ChromaTOF is LECO’s advanced GC and GC×GC analytical software, offering fully integrated instrument control, powerful deconvolution, and high-end qualitative and quantitative analysis for TOFMS data.

<p><strong>ChromaTOF is proprietary analytical software developed by </strong><span><strong>LECO</strong></span><strong> specifically for GC-TOFMS and GC×GC-TOFMS workflows. It is purpose-built to handle the extremely large datasets generated by time-of-flight mass spectrometers and to fully support multidimensional chromatography (GC×GC) in a single, integrated data system.</strong></p><p>ChromaTOF provides seamless instrument and accessory control, highly integrated qualitative and quantitative data processing, and an intuitive user interface. It was the first mass spectrometry data system to natively accommodate GC×GC data and remains a reference platform for advanced GC and GC×GC analysis.</p><h3><strong>What Makes ChromaTOF Unique</strong></h3><ul><li>Automatic saving of all data processing steps directly within the file system</li><li>Integrated storage and management of metadata and instrument data</li><li>All standard features included in a single software package</li><li>Built-in control for compatible options, activated only when needed</li><li>Easy-to-use yet powerful, efficient, and robust environment</li><li>Frequent updates for maintenance improvements and new functionality</li></ul><p>ChromaTOF combines advanced qualitative and quantitative capabilities in one user-friendly platform and supports both <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products?category=21&amp;manufacturerItems=24&amp;search=bt"><strong>Pegasus BT</strong></a> and <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/38"><strong>Pegasus GC-HRT</strong></a> instrument families.</p><h3><strong>What Can ChromaTOF Do</strong></h3><ul><li>Automatic tuning with report generation</li><li>Absolute quantitation using calibration curves</li><li>Relative quantitation based on reference or analyte curves</li><li>Quantitation using single-channel detectors (FID)</li><li>Importable workspace templates to speed up setup</li><li>Spectral deconvolution with library searches (NIST, Wiley, or user libraries)</li><li>Semi-quantitative analysis of non-calibrated compounds</li><li>Integrated control of LECO and Agilent sample handling systems</li><li>Automatic export to CSV, ANDI MS, NETCDF, or LECO formats</li><li>Compatibility with liquid nitrogen and consumable-free <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/44"><strong>GC×GC thermal modulators</strong></a></li><li>GC×GC classification and method development tools</li><li>Integrated GC control</li><li>Unknown-unknown discovery using ChemSpider</li><li>Advanced calculation tools:<ul><li>Monoisotopic mass from molecular formula</li><li>Formula generation from measured mass</li><li>Required mass resolution for separating close masses</li></ul></li></ul><p><strong>Licensing options:</strong> 90-day free trial, 1-year subscription, or perpetual license.</p><h3><strong>Exclusive Features for Pegasus High-Resolution Models</strong></h3><ul><li>Automated unknown identification using High-Resolution Deconvolution</li><li>Automatic fragment formula generation with mass accuracy reporting</li><li>Accurate <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/application::paper.paper/SEP_SCI_ACCURATE_MASS_LIBRARY_209-272.pdf"><strong>Mass Spectral Libraries</strong></a> with AML Rank similarity scoring</li><li>User-scalable mass defect plots (e.g., Kendrick mass defect)</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/application::paper.paper/SPECTRAL_ANALYSIS_TOOL_SAT_209-262.pdf"><strong>Optional Spectral Analysis Tool</strong></a> with Van Krevelen and CN vs. RDBE plots</li></ul><h3><strong>Features for Pegasus Benchtop Models</strong></h3><ul><li>Automated unknown identification using Non-Target Deconvolution</li><li>Full profile mass spectra acquisition at 35 kHz with better-than-nominal resolution</li></ul>

Thermo Scientific Chromeleon CDS Mass Spectrometry Software

Chromeleon CDS unifies MS workflows with full compliance, remote access, and seamless control of Thermo Scientific MS instruments in a scalable, secure platform.

<div><div><p><strong>Consolidate your mass spectrometry (MS) laboratory with robust support for targeted quantitation and screening workflows in biopharma, environmental, and food safety sectors.</strong></p><p><strong>Connect instruments, users, and data</strong> in a centralized scalable server-based system, providing remote data access and central management of methods, templates, and reports.<strong> Full support</strong> for GMP compliance helps ensure data integrity, traceability, and verification throughout the data lifecycle. Native control of Thermo Scientific MS instruments, including <strong>single quadrupole, triple quadrupole </strong>and <strong>high-resolution accurate mass</strong> (HRAM), enables robust instrument operations.</p><p><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/76"><strong>Thermo Scientific Chromeleon Chromatography Data System (CDS) Software </strong></a>combines with industry-leading Thermo Scientific MS instrumentation to deliver an&nbsp;outstanding solution for targeted MS<sup>n</sup> quantitation workflows.</p><h3><strong>Key Chromeleon features</strong></h3><div><div><div><h4><strong>Built for MS workflows</strong></h4><p>Chromeleon Software supports targeted quantitation and screening MS workflows by providing a comprehensive solution for data acquisition, processing, and reporting. See how the software facilitates advanced data analysis and integrates seamlessly with other software tools to enhance the efficiency and reliability of your MS workflows. Examples include:</p><ul><li><a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/cz/en/home/industrial/pharma-biopharma/pre-clinical-and-clinical-drug-testing/small-molecule-bioanalysis-dmpk.html"><strong>Bioanalysis:</strong></a><strong> </strong>Take advantage of simultaneous MS data acquisition, automated system suitability testing, spectral library integration, and data exchange with <a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/cz/en/home/digital-solutions/lab-informatics/lab-information-management-systems-lims/solutions/watson.html">Thermo Scientific Watson LIMS.</a></li><li><a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/cz/en/home/industrial/pharma-biopharma/biopharmaceutical-analytical-testing/intact-protein-analysis-workflows.html"><strong>Intact proteins:</strong></a><strong>&nbsp;</strong>Achieve high-quality results with optimized algorithms for both isotopically resolved and unresolved data, MS<sub><sup>1</sup></sub> - MS<sub><sup>3</sup></sub> targeted library searching, and deliver high-throughput, accurate results.</li><li><a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/cz/en/home/industrial/pharma-biopharma/biopharmaceutical-analytical-testing/multi-attribute-method.html?erpType=Global_E1"><strong>Multi-Attribute Method (MAM):</strong></a><strong>&nbsp;</strong>Combine the flexibility of <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1837"><strong>Thermo Scientific BioPharma Finder Software</strong></a><strong> </strong>with compliance-ready Chromeleon Software to deliver a powerful MAM workflow.</li><li><a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/cz/en/home/industrial/food-beverage/food-analytical-testing/persistent-organic-pollutants-food.html"><strong>Dioxin, PCBs, and POPs analysis:</strong></a><strong>&nbsp;</strong>Use built-in advanced internal standard techniques for accurate quantitation in complex matrices and automate sequence creation, calculations and reporting.</li><li><a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/cz/en/home/industrial/environmental/environmental-contaminant-analysis/emerging-contaminants/pfas-testing.html"><strong>PFAS analysis:</strong></a><strong>&nbsp;</strong>Combine Chromeleon Software with <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1759"><strong>Thermo Scientific Compound Discoverer Software</strong></a> for compliant MS data acquisition, advanced discovery, identification, and targeted processing, and reporting.</li><li><a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/cz/en/home/industrial/food-beverage/food-analytical-testing/pesticide-residues-analysis.html"><strong>Pesticide analysis:</strong></a><strong>&nbsp;</strong>Utilize out-of-the-box workflows for fast and simple processing with tailored view settings, automated cross-confirmation, and adherence to SANTE guidelines.</li></ul><div><div><div><h4><strong>Single software solution</strong></h4><p>Increase <strong>productivity with a single software solution</strong> for your entire laboratory and eliminate the complexity of multiple data systems to <strong>simplify training, streamline workflows, and reduce manual processes</strong> across your lab.</p><p>Supporting a broad range of <strong>MS and chromatography techniques</strong> within one intuitive platform, the <strong>consistent user experience spans all analyses</strong>—regardless of deployment model—and includes <strong>complete coverage from instrument control to data acquisition, processing, and reporting</strong> for both front-end separation and MS detection.</p><div><div><div><h4><strong>Control and access from anywhere</strong></h4><p>Keep your operations running <strong>smoothly and securely</strong>, whether working in the lab or remotely. Deliver <strong>secure, remote access</strong> to instruments and data, making it easy to <strong>monitor runs, review results, and manage workflows from anywhere</strong>.</p><p><strong>Reduce IT overhead</strong> with streamlined system management using tools like the <strong>built-in updater</strong> to automate centralized rollout of maintenance packages, operating system updates, antivirus updates, among others, across the entire installation.</p><p>Help ensure <strong>data security</strong> with comprehensive <strong>system access control</strong>, auditing, and reporting using powerful querying capabilities facilitated by <strong>automated, centralized data storage</strong> with a <strong>secure relational database</strong>.</p><div><div><div><h4><strong>Built-in resilience and scalability</strong></h4><p>Achieve <strong>resilient, scalable performance</strong> across your laboratory operations. Designed for <strong>continuous uptime with zero data loss</strong>, the software features <strong>best-in-class automated network failure protection</strong> to keep your laboratory running and protect your data.</p><p>Its <strong>flexible architecture scales effortlessly</strong> from small, on-premise installations to large, multi-site deployments—on-premise, in the cloud, or virtual—without the need for reinstallation—while maintaining a <strong>consistent user experience</strong>.</p><p>Safeguard your data at every stage with <strong>robust network architecture and multi-layered security</strong>, eliminating single points of failure. With Chromeleon Software, your lab stays <strong>secure, connected, and ready to grow</strong>.</p><div><div><div><h4><strong>Enabling regulatory compliance</strong></h4><p>Chromeleon Software is designed from the ground up to help MS and chromatography labs <strong>simplify achieving, maintaining and demonstrating compliance</strong> to rigorous regulatory standards such as <strong>GxP, ISO, and 21 CFR Part 11</strong>. It provides <strong>powerful tools to help ensure data integrity</strong>, including <strong>extensive user access controls</strong>, <strong>comprehensive time-stamped audit trails</strong>, and <strong>result versioning capabilities</strong>. <strong>Electronic signatures and automated reporting</strong> enable efficient data review by exception, allowing for <strong>quick identification and resolution of discrepancies</strong>. These features work together to support laboratories in maintaining <strong>secure, traceable, and compliant workflows</strong>.</p></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>

Thermo Scientific™ Chromeleon™ Chromatography Data System (CDS) Software

Run your lab on an intuitive, user-friendly Chromatography Data System (CDS) that also scales from workstation to global deployment. 

<div><div container-id="cq-colctrl-lt1" comp-id="A1"><div><h2>End the compromise between lab efficiency and IT needs</h2></div></div><div container-id="cq-colctrl-lt1" comp-id="A2"><div><p><strong>Run your lab on an intuitive, user-friendly Chromatography Data System (CDS) that also scales from workstation to global deployment. Connecting people, instruments, and enterprise data management, Thermo Scientific Chromeleon CDS delivers productivity gains, data integrity, and full support of GMP compliance for chromatography, third party systems, including capillary electrophoresis, and Thermo Scientific mass spectrometry instruments.</strong></p><p>Built-in Chromeleon eWorkflow™ provides you with the means to go from injection to final results in just three mouse clicks. Chromeleon CDS provides data security, audit-trails documentation and simplified reviews, and is built around a relational database to provide comprehensive coverage of functionality to adhere to GMP and data integrity guidelines.&nbsp;</p><p>Its service-oriented architecture allows for the fastest performance by separating high-load tasks to run in individual processes on dedicated hardware. With significant advances in system architecture delivering faster processing, particularly for MS users, and enhanced network stability for large networks through balanced distribution of data management and domain administration loads, your lab can perform like never before.</p><p>Chromeleon Enterprise Software effectively scales to accommodate over<strong> 1000 instruments</strong> and seamlessly connects users worldwide within a tiered enterprise system.</p><p>And now with the<strong> </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1821"><strong>Thermo Scientific Ardia Platform</strong></a><strong>&nbsp;</strong>connected software environment, you can super-charge your Chromeleon CDS with enhanced lab management tools and Ardia Server-side processing for even faster MS/MS data handling speeds.&nbsp;</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_9_7afc16ebb0.jpg" alt="Thermo Scientific™ Chromeleon™ Chromatography Data System (CDS) Software" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_9_7afc16ebb0.jpg 245w," sizes="100vw" width="2570" height="1086"></p><div><h3><strong>Key CDS features</strong></h3></div><div><p>A networked or enterprise CDS is vital for compliant, efficient and reliable operation. Streamline your workflows using software that was built with both the lab and IT in mind. Scale from a single workstation up to global, multi-site deployment with a solution designed for tracking, accountability, and QA/QC that is incredibly easy to use, with fewer mouse clicks.</p><p>Chromeleon CDS supports more than<strong> 500 chromatography instruments</strong>, including third-party capillary electrophoresis systems and Thermo Scientific single/triple quadrupole as well as high-resolution accurate-mass (HRAM) mass spectrometry instruments in a single data system.</p></div><div colctrl-id="5-1"><div><div container-id="cq-colctrl-lt3" comp-id="A1"><div><div data-seo-schema="" data-seo-element="description"><div><h4><strong>Workstation</strong></h4><p><strong>Instruments, intelligence, insight</strong></p><p>Chromeleon CDS delivers ease of use, comprehensive instrument control, automated data analysis and flexible reporting.</p><ul><li>Eliminate errors and simplify training using eWorkflow procedures&nbsp;</li><li>Achieve more "right-first-time" analyses using Smart Startup and Intelligent Run Control</li><li>Accelerate data processing, reviewing and reporting with dynamic updating and smart tools built in</li></ul></div></div><figure class="image"><img style="aspect-ratio:2682/600;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_2_45040ea7dd.jpg" alt="Thermo Scientific™ Chromeleon™ Chromatography Data System (CDS) Software: Workstation" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_2_45040ea7dd.jpg 245w," sizes="100vw" width="2682" height="600"></figure><div data-seo-schema="" data-seo-element="description"><div><h4><strong>Workstation Connect</strong></h4><p><strong>Security, sharing, support</strong></p><p>Convert multiple workstations to a small network to realize many benefits of enterprise without the effort or expense.</p><ul><li>Remote instrument control and data processing</li><li>Compliance and data integrity tools as standard</li><li>Improved sharing and security of data without need for a separate server</li><li>Access guaranteed support response times</li></ul><p><img style="aspect-ratio:2682/600;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_3_92167c8126.jpg" alt="Thermo Scientific™ Chromeleon™ Chromatography Data System (CDS) Software: Workstation Connect" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_3_92167c8126.jpg 245w," sizes="100vw" width="2682" height="600"></p></div></div><div data-seo-schema="" data-seo-element="description"><div><h4><strong>Enterprise</strong></h4><p><strong>Compliance, connectivity, confidence</strong></p><p>Support your scientific business and digital transformation goals from single laboratory to global, multi-site, cloud-based deployment.&nbsp;</p><ul><li>Manage instruments, procedures, and protocols in a single software</li><li>Connect multiple sites to a central data server with the same performance as a fully local operation</li><li>Integrate with other informatics solutions: LIMS, LES or ELN</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_4_16c82a693c.jpg" alt="Thermo Scientific™ Chromeleon™ Chromatography Data System (CDS) Software: Enterprise" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_4_16c82a693c.jpg 245w," sizes="100vw" width="2682" height="600"></p><div><h3><strong>Focus areas</strong></h3></div><div colctrl-id="6-1"><div><div container-id="cq-colctrl-lt4" comp-id="A1"><div><div data-seo-schema="" data-seo-element="description"><div><h4><strong>Built for the Lab</strong></h4><p><strong>Analyze without compromise</strong></p><ul><li>Meet compliance and productivity needs</li><li>Designed for chromatography, CE, and MS (including HRAM)</li><li>Customizable user interface</li><li>Amplified spreadsheet-based custom reporting engine</li><li>Achieve more “right-first-time” analyses</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_5_b25345a248.jpg" alt="Thermo Scientific™ Chromeleon™ Chromatography Data System (CDS) Software: Built for the Lab" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_5_b25345a248.jpg 245w," sizes="100vw" width="2682" height="600"></p></div></div><div data-seo-schema="" data-seo-element="description"><div><h4><strong>Built for IT</strong></h4><p><strong>Standardize without compromise</strong></p><ul><li>Meet stability and data security needs</li><li>Ensure business continuity</li><li>Go beyond 1000+ connected users/instruments/workstations without affecting performance</li><li>Benefit from centralized management</li><li>Deliver strong, reliable ROI</li><li>Ability to adapt to your infrastructure</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_6_253bc4812c.jpg" alt="Thermo Scientific™ Chromeleon™ Chromatography Data System (CDS) SoftwareBuilt for IT" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_6_253bc4812c.jpg 245w," sizes="100vw" width="2682" height="600"></p></div></div><div data-seo-schema="" data-seo-element="description"><div><h4><strong>Built for Compliance</strong></h4><p><strong>Optimize without compromise</strong></p><ul><li>Utilize built-in features to establish and maintain your validated state&nbsp;</li><li>Schedule automated data management tasks</li><li>Simplify meeting latest regulatory requirements</li><li>Streamline with centralized data and audit trail review</li><li>Benefit from our rigorous testing</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_7_40b07fccc8.jpg" alt="Thermo Scientific™ Chromeleon™ Chromatography Data System (CDS) Software: Built for Compliance" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_7_40b07fccc8.jpg 245w," sizes="100vw" width="2682" height="600"></p></div></div><div data-seo-schema="" data-seo-element="description"><div><h4><strong>Built for MS</strong></h4><p><strong>Specialize without compromise</strong></p><ul><li>Leverage MS productivity tools for up to 10x faster processing</li><li>Optimize background processing whilst freeing the UI</li><li>Utilize built-in MS workflow packages and report templates</li><li>Gain confidence in results with support for cross-technique confirmation</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_8_94a5adf2cb.jpg" alt="Thermo Scientific™ Chromeleon™ Chromatography Data System (CDS) Software: Built for MS" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_8_94a5adf2cb.jpg 245w," sizes="100vw" width="2682" height="600"></p></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>

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