<p><span><strong>NIST26 includes integrated processing tools for LC-MS/MS data, but there are situations where working directly from instrument vendor software can be faster and more practical. When only a few peaks need to be evaluated, when mzML conversion is inconvenient, or when nominal-mass data are involved, spectra can be transferred directly into NIST Library Search for identification. This workflow can streamline spectral searching while still providing access to NIST high-resolution and low-resolution libraries, public MS/MS resources, and flexible search settings.</strong></span></p><h4><span><strong>When does direct transfer from vendor software make sense?</strong></span></h4><p><span>NIST26 provides integrated data processing in the <strong>Chromatogram</strong> tab, including workflows for deconvolution and library searching. In many cases, this is the most comprehensive way to process LC-MS/MS datasets.</span></p><p><span>However, chromatogram-based processing generally requires conversion of the original vendor data into <strong>mzML</strong>, for example using ProteoWizard/MSConvert. If a chromatogram is relatively simple, deconvolution is unnecessary, and only a small number of peaks need to be investigated, converting and processing the entire file may add unnecessary steps.</span></p><p><span>In these situations, it can be more efficient to select an MS/MS spectrum directly in the original vendor software and send it to <strong>NIST Library Search</strong>.</span></p><p><span>There are also other cases where direct transfer becomes particularly useful. Some proprietary data formats may not convert cleanly into mzML, while <strong>nominal-mass MS/MS data are not supported for MS/MS searching in the NIST26 Chromatogram tab</strong>. For this type of data, transferring or importing spectra into Library Search becomes the practical alternative.</span></p><h4><span><strong>Which vendor software can send spectra directly to NIST?</strong></span></h4><p><span>Several major instrument platforms provide direct integration with NIST Library Search.</span></p><p><span>The workflow is available with software from:</span></p><ul><li><span><strong>Agilent</strong>, including MassHunter and OpenLab,</span></li><li><span><strong>Waters</strong>,</span></li><li><span><strong>Thermo Fisher Scientific</strong>.</span></li></ul><p><span>Wiley KnowItAll can also import spectra into NIST Search and supports numerous vendor data formats through its own software environment.</span></p><p><span>For some other platforms, direct NIST integration may not be available. In those situations, spectra can potentially be exported in text-based formats such as <strong>TXT or MSP ASCII</strong> and then imported into the Spectrum List in NIST Library Search.</span></p><p><span>Direct transfer is generally more convenient because it avoids intermediate export and import steps.</span></p><h4><span><strong>A practical Agilent example</strong></span></h4><p><span>The workflow can be demonstrated using Agilent software.</span></p><p><span>An analyst first selects the desired MS/MS region, averages the spectrum if necessary, and transfers it into the spectrum display. From there, the spectrum can be sent to NIST using the <strong>Search Using NIST MS Program</strong> command.</span></p><p><span>Once properly configured, NIST automatically receives the spectrum and initiates the specified search. Before relying on this workflow, however, the import and library search parameters should be checked carefully.</span></p><h4><span><strong>Setting up accurate-mass spectrum import</strong></span></h4><p><span>For high-resolution MS/MS data, the first important step is found under <strong>Spectrum Import Options</strong>.</span></p><p><span>Accurate-mass spectra should be imported with the appropriate number of decimal places for precursor and product ions, and the <strong>Accurate m/z</strong> spectrum type must be selected.</span></p><p><span>Preserving mass accuracy is essential because one of the main advantages of HRMS library searching is the ability to distinguish candidates using precise precursor and fragment masses.</span></p><p><span>Once the import settings are correct, the next step is configuring the library-search parameters.</span></p><h4><span><strong>Searching without a precursor ion</strong></span></h4><p><span>Depending on how the spectrum is selected or averaged in the vendor software, precursor information may not always be transferred automatically.</span></p><p><span>NIST26 can still search such a spectrum using <strong>HiRes NoPrecursor</strong> mode.</span></p><p><span>Alternatively, if the precursor </span><i><span>m/z</span></i><span> is known, it can be entered manually and the search can then include precursor information.</span></p><p><span>The no-precursor approach can be convenient when quickly screening manually selected MS/MS spectra, particularly when the fragment pattern itself contains enough information to generate useful candidate matches.</span></p><h4><span><strong>Setting mass tolerances</strong></span></h4><p><span>For accurate-mass MS/MS searching, suitable precursor and product-ion tolerances are essential.</span></p><p><span>An example configuration uses:</span></p><ul><li><span><strong>20 ppm for the precursor ion</strong></span></li><li><span><strong>40 ppm for product ions</strong></span></li></ul><p><span>These settings can be kept consistent with those used in the NIST26 Chromatogram workflow.</span></p><p><span>Proper tolerance settings help balance search sensitivity with selectivity. If tolerances are too wide, more irrelevant candidates may be returned; if they are too narrow, valid matches can be missed because of normal measurement variation.</span></p><h4><span><strong>Combining multiple spectral libraries</strong></span></h4><p><span>One of the strengths of NIST Search is the ability to search multiple libraries simultaneously.</span></p><p><span>A typical configuration can include the <strong>NIST high-resolution MS/MS library</strong> together with the NIST low-resolution tandem library.</span></p><p><span>The NIST low-resolution library can participate in accurate-mass workflows because it contains the required indexing information. This is important because not every custom or older low-resolution library will necessarily be compatible with the same type of high-resolution search.</span></p><p><span>Additional public resources can also be included, such as:</span></p><ul><li><span><strong>MS-DIAL positive-mode libraries</strong></span></li><li><span><strong>MS-DIAL negative-mode libraries</strong></span></li><li><span><strong>MoNA LC-MS/MS</strong></span></li></ul><p><span>Combining commercial and public libraries can substantially broaden spectral coverage. In the demonstrated workflow, several million spectra could be searched in a single configuration.</span></p><p><span>For laboratories dealing with unusual metabolites, impurities, environmental contaminants, or compounds outside mainstream commercial libraries, this expanded search space can be particularly valuable.</span></p><h4><span><strong>Structure searches require separate library selection</strong></span></h4><p><span>MS/MS searching and structure searching do not necessarily use the same library selections.</span></p><p><span>If structural searching is required, the appropriate structure-containing libraries must also be loaded in the corresponding Library Search settings.</span></p><p><span>This distinction is easy to overlook when first configuring NIST26. A library may contain useful spectra but no associated structures, or the structure database may need to be explicitly selected before substructure or related structural searches can be performed.</span></p><h4><span><strong>Automating the search</strong></span></h4><p><span>Once the library and tolerance settings have been defined, <strong>Automatic Search</strong> can be enabled.</span></p><p><span>This allows the spectrum transferred from vendor software to trigger a search immediately rather than requiring the user to launch it manually each time.</span></p><p><span>For repeated workflows involving many manually selected peaks, this small automation can save considerable time.</span></p><p><span>After the configuration has been optimized, it is useful to save it as a dedicated setup—for example, a configuration specifically designed for vendor-imported spectra.</span></p><h4><span><strong>Understanding the result table</strong></span></h4><p><span>NIST search results are typically ranked by <strong>score</strong>, but additional parameters can also help interpret the matches.</span></p><p><span>Fields can include:</span></p><ul><li><span>score,</span></li><li><span>reverse score,</span></li><li><span>partial spectrum search score,</span></li><li><span>dot product,</span></li><li><span>molecular weight,</span></li><li><span>other user-selected parameters.</span></li></ul><p><span>The search result display can be customized by right-clicking the column headers and adding or removing fields.</span></p><p><span>Although the standard score will usually remain the primary ranking criterion, alternative metrics can be useful when evaluating spectra with missing fragments, additional peaks, partial spectral overlap, or related structures.</span></p><h4><span><strong>Why it can be useful to keep duplicate matches visible</strong></span></h4><p><span>NIST includes a <strong>Best Matching Only</strong> option that reduces duplicate or repeated entries in the displayed results.</span></p><p><span>When enabled, the software may reduce a list containing several library records of the same compound to the best representative match.</span></p><p><span>This makes the result list easier to review, but it can also hide useful information.</span></p><p><span>For initial evaluation, it is often preferable to leave this option disabled so that all matching spectra remain visible. Multiple spectra of the same compound may come from different collision energies, instruments, ion forms, or libraries, and reviewing these variations can provide useful confirmation.</span></p><p><span>Filters can always be applied later once the analyst understands the full result set.</span></p><h4><span><strong>Visual comparison of unknown and library spectra</strong></span></h4><p><span>NIST Library Search provides several complementary views of each candidate.</span></p><p><span>The experimentally acquired unknown spectrum is displayed together with the selected library spectrum, while a <strong>head-to-head spectral comparison</strong> provides an immediate visual representation of matching and non-matching ions.</span></p><p><span>This is important because library-search scores should not be treated as a fully automated identification decision.</span></p><p><span>A strong match should still be examined visually, especially when dealing with complex spectra, low-abundance fragments, co-isolated ions, or compounds with closely related structural analogues.</span></p><p><span>The combination of numerical scoring and visual inspection provides a stronger basis for interpretation.</span></p><h4><span><strong>An important issue with the Intensity Threshold setting</strong></span></h4><p><span>One practical software issue deserves particular attention when importing high-resolution spectra.</span></p><p><span>The <strong>Spectrum Import Options</strong> window includes an Intensity Threshold function that can remove low-intensity signals and reduce spectral noise.</span></p><p><span>In principle, this would be useful. However, when an intensity threshold is applied, imported high-resolution spectra may lose their decimal mass information and be transferred as <strong>nominal-mass spectra</strong> instead.</span></p><p><span>An accurate-mass peak such as 176.0815 could therefore appear simply as </span><i><span>m/z</span></i><span> 176.</span></p><p><span>For HRMS users, this effectively removes one of the most important dimensions of the data and can compromise accurate-mass searching.</span></p><p><span>Until this behavior is corrected, the safer approach is to avoid using the Intensity Threshold option during high-resolution spectrum import and perform any necessary filtering elsewhere.</span></p><h4><span><strong>A related display issue in the Chromatogram window</strong></span></h4><p><span>A second software behavior concerns how Spectrum Import Options are reflected in the Chromatogram tab.</span></p><p><span>If the decimal precision is set to zero for importing low-resolution spectra, the head-to-head spectral display may subsequently show masses truncated according to those settings.</span></p><p><span>Importantly, this is a <strong>display issue only</strong>.</span></p><p><span>It does not change the accurate-mass deconvolution results or the library-search table. The underlying processed data remain unaffected; only the visual comparison at the top of the Chromatogram window reflects the altered import settings.</span></p><p><span>Understanding this distinction can prevent users from mistakenly assuming that accurate-mass data have been lost from the processed results.</span></p><h4><span><strong>When direct vendor-to-NIST searching is most useful</strong></span></h4><p><span>Direct transfer from vendor software is not intended to replace the complete NIST26 Chromatogram workflow.</span></p><p><span>Instead, it provides a complementary route for situations where full chromatographic processing is unnecessary or unavailable.</span></p><p><span>It can be particularly effective when:</span></p><ul><li><span>only a few peaks need identification,</span></li><li><span>deconvolution is not required,</span></li><li><span>mzML conversion adds unnecessary processing,</span></li><li><span>vendor files cannot be converted reliably,</span></li><li><span>nominal-mass MS/MS spectra need to be searched,</span></li><li><span>spectra have already been reviewed and selected in the vendor environment.</span></li></ul><p><span>For these cases, direct spectrum transfer offers a fast route from the original MS/MS data to spectral library identification.</span></p><h4><span><strong>Connecting vendor software with broader NIST26 capabilities</strong></span></h4><p><span>The workflow also illustrates a broader advantage of NIST26: analysts do not have to choose between the instrument vendor's software and an independent spectral-search environment.</span></p><p><span>Vendor software can remain the primary platform for inspecting chromatograms and selecting spectra, while NIST provides access to large commercial libraries, public MS/MS databases, flexible scoring, spectral comparison, and additional interpretation tools.</span></p><p><span>Used together, these environments can provide a practical workflow for both rapid routine searching and more detailed unknown identification.</span></p><p><span>The key is careful configuration. Accurate-mass import settings, mass tolerances, library selection, search mode, and result-display options all influence how effectively the workflow performs.</span></p><p><span>Once these parameters are properly established and saved, sending a spectrum from the vendor software to NIST26 can become a rapid and repeatable part of everyday LC-MS/MS data interpretation.</span></p>

Sending MS/MS (Tandem) Spectra to NIST26 Search

Compositional and Metabolomic Characterization of Major On-Farm Side Streams and Derived Products of Industrial Fine-Flavor Cocoa Processing

<p><strong>The integrity of sport depends on the ability to detect prohibited substances accurately, reliably and with confidence. However, as doping strategies become increasingly sophisticated, the analytical demands placed on anti-doping laboratories continue to evolve.</strong></p><p>Today’s laboratories must do more than test for a static list of known compounds. They need broad analytical strategies capable of addressing hundreds of substances across multiple chemical classes, identifying emerging threats and supporting defensible confirmation and reporting of adverse analytical findings.<br><br>For more than <strong>25 years</strong>, Thermo Fisher Scientific has worked globally with<strong> World Anti-Doping Agency </strong>(WADA)-accredited laboratories to advance the analytical science supporting modern anti-doping programs.</p><h3><strong>Anti-doping testing is a moving target</strong></h3><p>The World Anti-Doping Agency publishes an annually updated Prohibited List that provides a global framework for testing programs. Yet the list is non-exhaustive, meaning laboratories may also need to detect structurally related compounds and substances across several categories, with similar chemical structure and biological activity.<br><br>That creates a significant analytical challenge.<br><br>Anti-doping laboratories must be prepared to monitor a broad range of compounds while maintaining the sensitivity, specificity, and confidence required for both initial testing and confirmation.<br><br>At the same time, the landscape continues to change. Emerging substances, rapidly expanding doping strategies and new approaches to sample collection and analysis are creating multiple considerations for anti-doping laboratories to consider.<br><br>Dried blood spots (DBS), for example, have gained attention as a complementary approach to traditional urine and venous blood collection supporting applications such as detecting steroid esters and monitoring peptides. High-resolution mass spectrometry is also enabling laboratories to consider both targeted analysis and retrospective interrogation of previously acquired data as scientific knowledge and regulations evolve.</p><h3><strong>From screening to confident confirmation</strong></h3><p>No single analytical technique can address every anti-doping challenge.</p><p>With respect to chemical analysis of toxicologically relevant compounds, modern doping control laboratories employ complementary technologies—including liquid chromatography-mass spectrometry (LC-MS), gas chromatography-mass spectrometry (GC-MS) and isotope ratio mass spectrometry (IRMS)—depending on the compounds and analytical questions involved.</p><p>For initial testing, laboratories may need to efficiently screen biological samples for numerous prohibited substances spanning categories such as steroids, stimulants, metabolic modulators, diuretics, narcotics, cannabinoids and peptides.</p><p>When &nbsp;an initial Testing Procedure produces a result requiring confirmation, laboratories need analytical approaches capable of supporting confident confirmation.</p><p>This combination of broad screening and targeted confirmation has made mass spectrometry central to modern anti-doping science.</p><h3><strong>Expanding possibilities with LC-MS</strong></h3><p>High-resolution accurate-mass mass spectrometry can provide precise mass measurements while supporting comprehensive screening of known and suspected substances, while preserving information-rich data that can support investigation of emerging or previously untargeted compounds.</p><p>An important advantage of high-resolution mass spectrometry is the ability to revisit previously acquired data. As new substances, metabolites or other analytical targets are identified, laboratories can potentially re-process previously acquired full scan data (and any corresponding MSn experiment) without reanalyzing the original sample. This strategy is currently used by laboratories to support global re-testing programs.&nbsp;<br><br>Triple quadrupole <a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/lcms/products?category=20&amp;manufacturerItems=3"><strong>LC-MS</strong></a> can complement these workflows by supporting sensitive, targeted quantitation and confirmation of prohibited substances.</p><p>Together, these approaches provide laboratories the flexibility needed to address today’s testing requirements while giving laboratories greater flexibility to respond to emerging analytical challenges.</p><h3><strong>The continuing role of GC-MS/MS</strong></h3><p>Gas chromatography coupled with triple quadrupole mass spectrometry remains an important technology in anti-doing laboratories, particularly for urinary steroid profiling and the screening and confirmation of anabolic- &nbsp;androgenic steroids and other GC-amenable prohibited substances.</p><p>GC-MS/MS can support both screening and confirmation while providing the sensitivity, selectivity and dymanic range required for screening and confirmatory analysis.</p><p>The <a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/products/485"><strong>Thermo Scientific TSQ 9610 Triple Quadrupole GC-MS</strong></a> is designed to maximize sample throughput, helping laboratories address the demands of routine testing while maintaining analytical performance across a wide dynamic range. &nbsp;The TSQ 9610 incorporates NeverVent technology, designed to increase instrument uptime by reducing the disruption associated with routine source maintenance.</p><p>As anti-doping workflows evolve, bridging screening and confirmation together within robust analytical strategies can help laboratories respond efficiently to increasingly complex testing requirements.</p><h3><strong>When identifying a steroid isn’t enough</strong></h3><p>In some anti-doping investigations, simply detecting a compound does not provide the complete answer.</p><p>Testosterone, for example, can be produced naturally by the body or administered externally as an anabolic steroid. In cases where laboratories need to distinguish between endogenous and exogenous sources, isotope ratio mass spectrometry can provide another layer of information.</p><p>GC-IRMS can help laboratories determine whether selected urinary steroids are consistent with an endogenous or exogenous origin by comparing carbon isotope ratios.</p><p>The result is an analytical toolkit in which different technologies answer different questions—from broad screening and sensitive confirmation to determining the origin of a compound.</p><h3><strong>Putting advanced workflows into practice</strong></h3><p>Technology is only part of the equation. Real-world anti-doping laboratories also need to manage high sample volumes, turnaround expectations and continually changing analytical requirements.</p><p>At <strong>Laboratoire Anti-Dopage Français (LADF)</strong>, Director Dr. Magnus Ericsson and his team use advanced mass spectrometry workflows to support anti-doping testing.</p><p>According to Ericsson, integration of <a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/products?category=20&amp;manufacturerItems=3"><strong>Thermo Scientific TSQ</strong></a> and <a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/products?category=37&amp;manufacturerItems=3&amp;search=vanquish"><strong>Vanquish systems</strong></a> has helped enhance efficiency and turnaround while supporting more than <strong>40,000 sample</strong> analyses since 2023.</p><p>Experiences like these demonstrate how integrated analytical workflows can help laboratories translate advances in mass spectrometry into routine anti-doping operations.</p><h3><strong>Preparing for what comes next</strong></h3><p>Anti-doping science has advanced dramatically—from early testing approaches to today’s sophisticated, — mass spectrometry technologies; including but not limited to<strong> </strong><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/gcms/products?category=20&amp;manufacturerItems=3"><strong>GC-MS/MS</strong></a>, <a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/lcms/products?category=20&amp;manufacturerItems=3"><strong>LC-MS/MS</strong></a>, <a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/products?category=22&amp;manufacturerItems=3"><strong>high-resolution accurate-mass MS</strong></a><strong> </strong>and<a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/gcms/products?category=351&amp;manufacturerItems=3"><strong> isotope ratio MS</strong></a><strong> </strong>workflows.</p><p>But the science cannot stand still.</p><p>Emerging compounds, evolving regulations and increasingly sophisticated doping strategies mean laboratories must continually evaluate how they manage and process samples and then screen, identify, quantify and confirm prohibited substances.<br><br>The goal remains constant: provide accurate, high-quality analytical results that help protect the integrity of competition.</p><p>Explore the technologies, workflows and expert perspectives shaping the next generation of anti-doping testing in our comprehensive eBook, <strong>Upholding the Integrity of Sport</strong>.</p><blockquote><h5><a target="_blank" rel="noopener noreferrer" href="https://documents.thermofisher.com/TFS-Assets/CMD/brochures/eb-004467-cl-cmd-ms-antidoping-eb004467-na-en.pdf"><span><strong>Download the anti-doping eBook</strong></span></a></h5></blockquote><p><strong>Visit us on&nbsp;</strong><a target="_blank" rel="noopener noreferrer" href="https://www.linkedin.com/showcase/72003132/admin/dashboard/"><strong><u>LinkedIn:</u></strong></a>&nbsp;#AntiDoping #MassSpectrometry #SportsIntegrity #WADA</p>

Advancing Anti-Doping Science: Analytical Strategies for the Evolving Fight Against Doping

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Dominate your data, accelerate your workflows, and achieve absolute confidence in your compliance with the waters_connect for Quantitation software solution.

<div><div id="title-d9d0111cb7" data-locator="title-with-text"><h3><strong>Dominate your data</strong></h3></div></div><div><div id="text-fbc7e520e6" data-locator="text"><p><strong>Balancing productivity and accuracy can often feel like a tightrope walk, especially as workflows become more complex with expanding compound lists. Manual processes, inconsistent results and regulatory compliance concerns, can all contribute to bottlenecks that slow down your lab’s efficiency.</strong></p><p>Dominate your data, accelerate your workflows, and achieve absolute confidence in your compliance with the <strong>waters_connect for Quantitation software solution</strong>. Revolutionizing how you process, review, and report data, your compliance-enabled solution will take command of your data and empower you to spend less time on difficult manual processes and more time making fast, informed decisions to advance your science.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_waters_connect_for_Quantitation_The_MS_Quan_app_is_integrated_with_the_waters_connect_workflow_and_utility_apps_to_provide_a_seamless_efficient_workflow_for_quantitation_5a8779a387.jpg" alt="Waters: waters_connect for Quantitation: The MS Quan app is integrated with the waters_connect workflow and utility apps to provide a seamless, efficient workflow for quantitation." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_waters_connect_for_Quantitation_The_MS_Quan_app_is_integrated_with_the_waters_connect_workflow_and_utility_apps_to_provide_a_seamless_efficient_workflow_for_quantitation_5a8779a387.jpg 234w," sizes="100vw" width="1024" height="682"></p><h4><strong>Unmatched benefits for your lab</strong></h4><div><div data-locator="layoutcontainer-"><div><div id="text-ac6a0745c1" data-locator="text"><ul><li><strong>50% faster data review:</strong> Spend more time on science, less on manual review with the Exception Focused Review functionality</li><li><strong>Efficient batch processing:</strong> Seamlessly manage high sample volumes</li><li><strong>Report results effortlessly:</strong> On your <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products?manufacturerItems=5&amp;search=xevo"><strong>Xevo tandem quadrupole family</strong></a></li><li><strong>Ease of use: </strong>Intuitive system interface minimizes training requirements</li><li><strong>Compliance-enabled:</strong> Meet industry regulations such as 21 CFR Part 11 and ISO standards</li><li><strong>Integrated workflows:</strong> Enhance connectivity with streamlined LIMS and mixed-system networking for streamlined operations</li></ul></div></div><div><div id="text-939762e6f1" data-locator="text"><h4><strong>Recommended Use</strong></h4><p>For laboratories performing quantitative analysis that require efficient processing of large sample batches, reduced data review time, and adherence to compliance standards.</p><h3><strong>Advanced visualization</strong></h3><p>Simplify complex data interpretation with advanced visualization tools. Exception Focused Review functionality, lets you set customizable rulesets, quickly spot trends, and instantly identify outliers, enabling faster, data-driven decisions.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_waters_connect_for_Quantitation_Advanced_visualization_4f34501146.jpg" alt="Waters: waters_connect for Quantitation: Advanced visualization." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_waters_connect_for_Quantitation_Advanced_visualization_4f34501146.jpg 245w," sizes="100vw" width="1460" height="819"></p><div><div id="text-e5c015d2f3" data-locator="text"><h3 data-locator="modal-title"><strong>Take control of your data</strong></h3><p>Dominate your data with waters_connect for Quantitation. Designed to simplify your lab operations, the dynamic, user-friendly interface ensures effortless navigation, while one-click processing handles even the largest datasets with ease. With centralized access to reports, methods, and sample lists via a secure Oracle Database, you can quickly uncover critical insights and make confident, data-driven decisions faster than ever.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_waters_connect_for_Quantitation_Take_control_of_your_data_96563b6d5a.jpg" alt="Waters: waters_connect for Quantitation: Take control of your data." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_waters_connect_for_Quantitation_Take_control_of_your_data_96563b6d5a.jpg 234w," sizes="100vw" width="1024" height="682"></p><h3><strong>Accelerated analytical workflows, zero compromises</strong></h3><p>Analyzing large sample batches? No problem. The Acquisition Method Editor is an automatic optimization and processing tool designed to save time and reduce transcription error when creating your acquisition and processing method and processing method.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_waters_connect_for_Quantitation_Accelerated_analytical_workflows_zero_compromises_c8ff142bf3.jpg" alt="Waters: waters_connect for Quantitation: Accelerated analytical workflows, zero compromises." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_waters_connect_for_Quantitation_Accelerated_analytical_workflows_zero_compromises_c8ff142bf3.jpg 234w," sizes="100vw" width="1024" height="682"></p><h3><strong>Confidence in compliance</strong></h3><p>Confidently align LC-MS/MS workflows to global regulations and standards, such as 21 CFR part 11 and ISO, using the compliance-enabled waters_connect for Quantitation software. Enhance data integrity through the robust Oracle relational database backbone, which provides robust method version control, traceability, and comprehensive audit trails.&nbsp;Bolster regulatory-driven LC-MS/Ms workflows by combining data integrity with productivity through mixed-system data networks and LIMS connectivity.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_waters_connect_for_Quantitation_Reduce_the_burden_of_data_integrity_with_software_that_facilitates_accurate_traceable_and_secure_records_fb809b433f.jpg" alt="Waters: waters_connect for Quantitation: Reduce the burden of data integrity with software that facilitates accurate, traceable, and secure records." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_waters_connect_for_Quantitation_Reduce_the_burden_of_data_integrity_with_software_that_facilitates_accurate_traceable_and_secure_records_fb809b433f.jpg 234w," sizes="100vw" width="1024" height="682"></p><h3><strong>Advancing PFAS, Pharmaceutical, and Food Safety Analysis Applications</strong></h3><h4><strong>PFAS analysis</strong></h4><p>Achieve precision and productivity in <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=5&amp;search=PFAS"><strong>PFAS testing</strong></a> with software designed for ease of use and compliance. waters_connect for Quantitation helps laboratories meet stringent regulatory requirements while managing complex sample matrices with ease.</p><h4><strong>Pharmaceutical analysis</strong></h4><p>Confidently quantify pharmaceutical analytes from discovery to manufacturing QC with waters_connect for Quantitation. Streamline LC-MS/MS analysis, enhance productivity, and ensure data integrity with compliance-enabled analytical workflows generating the results that support drug development, regulatory submissions and audits.</p><h4><strong>Food and environmental safety</strong></h4><p>Streamline testing for multiresidue <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=5&amp;search=pesticides"><strong>pesticides</strong></a>, <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=5&amp;search=mycotoxin"><strong>mycotoxins</strong></a>, and <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=5&amp;search=veterinary+drugs"><strong>veterinary drugs</strong></a> with efficient workflows that maximize throughput without compromising quality. Analyze complex samples quickly and confidently</p><h3><strong>Your Scalable, Compliance-Enabled Solution</strong></h3><p>Built on the waters_connect Informatics Platform, waters_connect for Quantitation empowers analytical labs to achieve faster, more robust outcomes. Its scalable, secure design supports seamless integration with existing Waters software and partner solutions, ensuring future-ready performance.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_waters_connect_for_Quantitation_Core_capabilities_of_the_waters_connect_Platform_22c5991e08.jpg" alt="Waters: waters_connect for Quantitation: Core capabilities of the waters_connect Platform." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_waters_connect_for_Quantitation_Core_capabilities_of_the_waters_connect_Platform_22c5991e08.jpg 153w," sizes="100vw" width="1059" height="1082"><br>&nbsp;</p></div></div></div></div></div></div></div></div>

Waters Empower Chromatography Data System (CDS)

Empower Chromatography Data System (CDS) has been intentionally designed to help you address your most rigorous chromatographic, regulatory, and networking challenges.

<div><div id="title-230ef9ecce" data-locator="title-with-text"><h3><strong>Elevate your chromatography with the universal language of the lab</strong></h3></div></div><div><div id="text-3b75bcd8fb" data-locator="text"><p><strong>Simplifying the way you collect, manage, and report chromatography test results is critical to your lab efficiency. With a suite of flexible functionalities that grows to meet your changing quality, business, and laboratory needs, Empower Chromatography Data System (CDS) has been intentionally designed to help you address your most rigorous chromatographic, regulatory, and networking challenges.</strong></p><p>Empower CDS<strong> </strong>helps your entire laboratory operate more efficiently and securely with the industry's most advanced data acquisition, management, processing, analytics, and reporting capabilities. Easily scalable from a single workstation to an enterprise-wide network, where you can work at the bench, across sites, and even remotely with on-premises or cloud options, Empower CDS provides an environment where your records are traceable, so you always have full control of your most critical asset - your data.</p><div><div id="text-8f4122209c" data-locator="text"><h3><strong>Overview</strong></h3><div data-locator="section-container-body"><div><div><div data-locator="layoutcontainer-"><div><div id="text-07744ba23e" data-locator="text"><ul><li><strong>Store and retrieve chromatography data using an embedded, relational database</strong>; simplifying data retrieval by searching with criteria that is meaningful to you</li><li><strong>Save time, reduce manual integration, and calculate more precise peak integrations</strong> with the ApexTrack algorithm in Empower CDS</li><li><strong>Easily control</strong> Waters high-performance liquid chromatography (HPLC), UHPLC, and UPLC systems, as well as non-Waters HPLC, gas chromatography (GC), photodiode array detector (PDA), and mass spectrometry (MS) systems</li><li><strong>Achieve more enhanced detection capabilities</strong> when using Waters mass detectors or the Waters ACQUITY UPLC PDA Detector</li><li><strong>Grow seamlessly from a single workstation to an enterprise-wide system</strong> with the scalable, modular architecture in Empower CDS, which fits into the most modern and secure high-availability corporate architecture</li><li><strong>Deploy applications</strong> such as dissolution, method validation, integrated chemical structures, and polymer or size exclusion analysis</li></ul></div></div><div><div id="text-a7790dd22b" data-locator="text"><h3><strong>Recommended Use</strong></h3><p>For advanced data acquisition, management, processing, reporting, and distribution of chromatography analysis data.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_Empower_Chromatography_Data_System_CDS_Operate_more_efficiently_and_securely_with_the_flexible_capabilities_of_Empower_Chromatography_Data_System_CDS_9625ca12d5.jpg" alt="Waters Empower Chromatography Data System (CDS): Operate more efficiently and securely with the flexible capabilities of Empower Chromatography Data System (CDS)." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_Empower_Chromatography_Data_System_CDS_Operate_more_efficiently_and_securely_with_the_flexible_capabilities_of_Empower_Chromatography_Data_System_CDS_9625ca12d5.jpg 234w," sizes="100vw" width="1024" height="682"></p><div><div id="text-f39d8a00c0" data-locator="text"><h3 data-locator="modal-title"><strong>Interface options unique to your users</strong></h3><p>Empower Software represents a fundamental shift in <strong>UPLC/UHPLC, HPLC, and LC-MS</strong> system usability. It is equipped with unique interface options designed for your lab, regardless of the task or user's skill level. When users log in, they are presented with the application that provides the appropriate workflow for them. If authorized, users can select another software interface that is suitable for their current task.</p><h5><strong>The three Empower Software applications are:</strong></h5><ul><li><strong>QuickStart</strong>&nbsp;- Collect, process, and report data from a single-window access. Use a wizard to set up methods and run assays. Navigate the entire Empower environment from one screen, including instrument control, view plotted data in real time, view raw data, and access tools to customize and print reports.</li><li><strong>Pro</strong>&nbsp;- Access to all software functions for advanced users, system administrators, or anyone who needs total control.</li><li><strong>Open Access</strong>&nbsp;- Select your method and the number of samples you need to run and get started with the click of a mouse. No chromatography experience is necessary.</li></ul><figure class="image"><img style="aspect-ratio:1024/594;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_Empower_Chromatography_Data_System_CDS_The_Empower_Quick_Start_interface_uses_a_navigation_bar_to_guide_you_through_the_software_and_all_tasks_are_carried_out_in_one_window_dfe3ec8bb7.jpg" alt="Waters Empower Chromatography Data System (CDS): The Empower QuickStart interface uses a navigation bar to guide you through the software and all tasks are carried out in one window." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_Empower_Chromatography_Data_System_CDS_The_Empower_Quick_Start_interface_uses_a_navigation_bar_to_guide_you_through_the_software_and_all_tasks_are_carried_out_in_one_window_dfe3ec8bb7.jpg 245w," sizes="100vw" width="1024" height="594"></figure><div><div id="text-b65d021cbc" data-locator="text"><h3 data-locator="modal-title"><strong>Ideal for data analysis</strong></h3><h5><strong>Improve data analysis workflows and information sharing across your lab with Empower Software, which helps you achieve:</strong></h5><ul><li><strong>Reliable shoulder peak detection</strong> - ApexTrack effectively detects and integrates shouldered peaks, providing more reliable detection of low-level peaks on noisy or sloping baselines for less manual manipulation and more accurate results.</li><li><strong>Automated custom calculations</strong> - Simply use a wizard to set up your parameters, like averages or % relative standard deviation (RSD). After configuring the calculation once, Empower Software automatically determines the answer when data is processed - no more data transfer, spreadsheet manipulation, or transfer errors.&nbsp;</li><li><strong>Better information sharing </strong>- Easily share information with colleagues worldwide with results and reports stored within the same database. Create combined summary reports across laboratories, instruments, and projects, regardless of where data was acquired or processed. Create PDFs or email reports, distribute methods and information electronically, access information between remote sites, and review and electronically sign off results.</li><li><strong>Fast access to information </strong>- Empower CDS has an embedded relational database, enabling you to store chromatographic results, automatically linking all metadata without manual information tracking or documentation, and better preparing you for review questions or audits. Find data fast and easily with relevant search terms and automatic time stamps of user activity - without a flat file environment, awkward naming conventions, or manual method and result versioning.</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_Empower_Chromatography_Data_System_CDS_9a791332d9.jpg" alt="Waters Empower Chromatography Data System (CDS): As an example of the breadth of technology that Empower offers, the software can control mass spectrometry (MS) instruments and acquire and process MS data. Spectral information from multiple detection modes can be viewed simultaneously. This enables scientists to easily perform complex analyses with minimal training, increasing lab productivity." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_Empower_Chromatography_Data_System_CDS_9a791332d9.jpg 245w," sizes="100vw" width="1024" height="553"></p><div><div id="text-a10f03a0ca" data-locator="text"><h3 data-locator="modal-title"><strong>At-a-glance key chromatography data views to maximize lab resources</strong></h3><p>Empower Laboratory Analytics assembles and displays critical chromatography performance data in easy-to-view, graphical dashboards so you can focus on what’s most important―the interpretation of key information, not its collection.&nbsp;</p><p>Empower Laboratory Analytics offers a range of prebuilt dashboard types, including system summary, system usage, project usage analysis, and methods analysis. These at-a-glance dashboards let you quickly and accurately determine how laboratory resources are being used, without significant manual effort. With these dashboards, you can make evidence-based decisions on which improvements are needed to increase laboratory efficiency.&nbsp;</p><p>With Empower Laboratory Analytics, you can maximize system utilization and better manage resources. You can quickly identify training needs, error messages affecting workflows, and non-robust processing methods. With Empower Software, your lab can better plan for capital expenditures and identify opportunities to shorten run times with UPLC/UHPLC technology.</p></div></div><div><div id="text-497ef11ba3" data-locator="text"><h3 data-locator="modal-title"><strong>Monitor your chromatography system anytime, anywhere</strong></h3><h5><strong>Empower Mobile gives you wireless access to Empower Software from a tablet or smartphone, making it easier to know what’s happening in your laboratory no matter where you are to:</strong></h5><ul><li>Improve laboratory efficiency</li><li>Easily find and share results remotely</li><li>Expedite workflow for signoff on reports</li><li>Lower operating costs for system administration tasks</li><li>Reduce sample and mobile phase waste</li></ul><p>Whether you are an analyst, manager, or system administrator, this easy-to-use application, specially designed to run on mobile devices, gives you the flexibility to work on other priorities, knowing that you can use your mobile device at any time to monitor system status, perform routine system administration tasks, and review and sign off reports.</p><p>Empower Mobile is versatile and has been optimized to work with Apple iPad and iPhone and Android tablet and smartphone devices. Empower Mobile can be installed on your Empower Software network in either workgroup or enterprise configurations, all at no additional cost to you.&nbsp;</p><div><div id="text-8f9e5e7bd5" data-locator="text"><blockquote><h3><strong>Empower 3.9.0 is here</strong></h3><h5><strong>Keep your lab current with the latest Empower Software release built to enhance efficiency, productivity, and compliance readiness so you can drive better scientific and business outcomes across your organization.</strong></h5><h4><strong>With Empower 3.9.0 you can:</strong></h4><ul><li><strong>Reduce risk: </strong>Full Windows® 11 support to keep your data safe with the latest Microsoft® updates.</li><li><strong>Increase efficiency: </strong>Updates in the Review window simplify work for users when workflows require technical controls to reduce the potential for human bias.</li><li><strong>Reduce cost and effort: </strong>New Empower RapidDeploy Software option for LAC/E devices reduces the effort spent planning, preparing, and coordinating LAC/E device upgrades and significantly reduces resource constraints often encountered during upgrades — reducing upgrade costs and minimizing downtime during upgrades so you can&nbsp;keep your operations current.</li></ul><h4><a target="_blank" rel="noopener noreferrer" href="https://www.waters.com/nextgen/us/en/services/software-services/software-upgrades/empower-software-upgrade-request.html"><strong>Upgrade to the latest version!</strong></a></h4></blockquote></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>

Waters MassLynx Mass Spectrometry Software

With development largely driven by input from our extensive user base, MassLynx provides the fundamental platform to acquire, analyze, manage, and share mass spectrometry information.

<h3><strong>Our well-established MassLynx software package delivers market-leading versatility and flexibility for all application areas.</strong>&nbsp;</h3><div><div id="text-f93532e53f" data-locator="text"><p><strong>MassLynx was first pioneered to simplify interaction with mass spectrometry (MS) and has continually improved to meet changing customer needs. The result: a market-leading software solution that allows users to best leverage their MS system and harness real-time intelligence, ensure MS system performance, and more quickly convert sample data into valuable knowledge. With development largely driven by input from our extensive user base, MassLynx provides the fundamental platform to acquire, analyze, manage, and share mass spectrometry information.</strong></p><p>MassLynx Software features a <strong>21 CFR Part 11-compatible security</strong> including <strong>file encryption, audit log</strong>, and <strong>secure archival/retrieval technology</strong> with flexible security policies to meet your lab requirements. Waters also offers excellent <a target="_blank" rel="noopener noreferrer" href="https://www.waters.com/waters/nav.htm?cid=1000349" data-di-id="di-id-5aca7e0f-b105e917"><strong>service and suppor</strong>t</a> to get the system up and running – for on-time results without the stress.</p><h2><strong>MassLynx Quantitation Applications</strong></h2><div><div id="title-eb2a5ffa29" data-locator="title-with-text"><h4><strong>Streamline quantitative data acquisition and processing</strong></h4></div></div><div><div id="text-baefaeaec6" data-locator="text"><p>The rate determining step in many analyses is not data acquisition, but the speed your data can be converted into useful information.</p><p>To assist you with both application-specific data acquisition and the transformation of data into usable results, MassLynx for quantitation offers a range of <strong>application managers</strong> with specialized data processing functionalities, which eliminates the need for complex time-consuming manual data review, increasing your productivity.</p><p>The functionality of <strong>MassLynx application managers</strong> has been guided by our customers and optimized for your data analysis and processing requirements.&nbsp;</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_Mass_Lynx_Quantitation_Applications_b5a284165b.jpg" alt="Waters: MassLynx Quantitation Applications." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_Mass_Lynx_Quantitation_Applications_b5a284165b.jpg 245w," sizes="100vw" width="1428" height="625"></p><h3><strong>Overview</strong></h3><div data-locator="section-container-body"><div><div><div data-locator="layoutcontainer-"><div><div id="text-4b29255c4a" data-locator="text"><ul><li>A tried and well-established software package, MassLynx delivers the versatility and flexibility you require for all of your quantitation applications</li><li>MassLynx security system provides compliance ready tools to meet GxP and 21 CFR Part 11 regulations and TargetLynx XS delivers the information necessary for regulatory compliance</li><li>Inlet method editor and MS method editor allow the user to intuitively build LC-MS/MS methods for quantitative data acquisition</li><li>Auto-dwell for MRM dwell times makes it easy to optimize MRM methods to maximize points per peak and get the best quantitative performance</li><li>IntelliStart guarantees maximum system performance and usability for reproducible results</li></ul></div></div><div><div id="text-adc477d45b" data-locator="text"><h3><strong>Recommended Use</strong></h3><p>MassLynx quantitation applications streamline quantitative data acquisition and processing.</p><div><div id="title-be02784995" data-locator="title-with-text"><h2><strong>MassLynx Mass Detection Applications</strong></h2></div></div><div><div id="title-d5b484d548" data-locator="title-with-text"><h4><strong>Intuitively interact with your mass detection system with MassLynx</strong></h4></div></div><div><div id="text-0fc50dc8ea" data-locator="text"><p>The challenges of mass spectrometry (MS) analyses are often compounded by the use of several types of analytical instruments and high personnel turnover. To maintain and even increase laboratory productivity and efficiency, MassLynx Software simplifies interaction with your mass detection system. MassLynx enables users with a wide range of expertise to easily acquire high-quality mass spectral data with minimal training.</p><p>MassLynx application managers enable you to focus the power of MS on your laboratory's tasks.</p><h3><strong>Overview</strong></h3><div data-locator="section-container-body"><div><div><div data-locator="layoutcontainer-"><div><div id="text-fb3c291dd5" data-locator="text"><ul><li>MassLynx delivers the versatility and flexibility you require for all of your mass detection applications</li><li>Easy-to-use application managers enable you to simply transform mass spectral data into usable results</li><li>Intuitive setup and interaction with the mass detector guarantees optimal performance and reproducible results</li><li>Routinely using the same intuitive software provides familiarity and simplicity for more efficient workflows</li><li>Inlet method editor and MS method editor allow the user to intuitively build LC-MS methods for qualitative and quantitative data acquisition</li></ul></div></div><div><div id="text-4b89cfd965" data-locator="text"><h3><strong>Recommended Use</strong></h3><p>Masslynx Application Managers enable laboratories to confidently produce high quality results without complexity.</p><p><img style="aspect-ratio:1086/319;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_Mass_Lynx_Mass_Detection_Applications_f261c2afd6.jpg" alt="Waters: MassLynx Mass Detection Applications." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_Mass_Lynx_Mass_Detection_Applications_f261c2afd6.jpg 245w," sizes="100vw" width="1086" height="319"></p><div><div id="title-67851c4cd4" data-locator="title-with-text"><h2><strong>MassLynx High-Resolution Applications&nbsp;</strong></h2></div></div><div><div id="title-1688118c0d" data-locator="title-with-text"><h4><strong>Fully characterize your samples with Waters high-resolution mass spectrometry</strong></h4></div></div><div><div id="text-fc7cb897e2" data-locator="text"><p>As the power of high-resolution mass spectrometry (HRMS) allows today’s labs to obtain high quality data, the challenge is then to confidently identify and characterize components of interest.</p><p>Waters MassLynx Applications enable your lab to efficiently process and interpret HRMS data sets – whether your samples are biological, chemical, environmental, or pharmaceutical, we have a solution that meet your needs, whether it's based on gas chromatography (GC-MS) or liquid chromatography mass spectrometry (LC-MS).</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_Mass_Lynx_High_Resolution_Applications_9811f2e6b9.jpg" alt="Waters: MassLynx High-Resolution Applications." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_Mass_Lynx_High_Resolution_Applications_9811f2e6b9.jpg 245w," sizes="100vw" width="1422" height="594"></p><h3><strong>Overview</strong></h3><div data-locator="section-container-body"><div><div><div data-locator="layoutcontainer-"><div><div id="text-b16ee61766" data-locator="text"><ul><li>Rapidly identify metabolites with MetaboLynx XS</li><li>Achieve confident structural elucidation with MassFragment</li><li>Automate the processing of LC-MS, GC-MS, LC-MS/MS, or GC-MS/MS data with ChromaLynx</li><li>Meet quantitative and qualitative proteomics research requirements with ProteinLynx Global Server (PLGS)</li></ul></div></div><div><div id="text-1dee9a4274" data-locator="text"><h3><strong>Recommended Use&nbsp;</strong></h3><p>For identifying and characterizing data acquired using high-resolution mass spectrometry.</p></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>

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