<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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Waters SELECT SERIES Cyclic IMS

The SELECT SERIES Cyclic IMS combines novel cyclic ion mobility separation with state-of-the-art, high performance, time-of-flight mass spectrometry.

<div><div id="title-c6692d35e8" data-locator="title-with-text"><h3><strong>Endless possibilities. Limitless research.</strong></h3></div></div><div><div id="text-ba9d3d94da" data-locator="text"><p><strong>Developed through focused collaboration, the SELECT SERIES Cyclic IMS combines novel cyclic ion mobility separation with state-of-the-art, high performance, time-of-flight mass spectrometry, enabling leading researchers to unlock the potential in scientific discovery.</strong></p><p>The SELECT SERIES Cyclic IMS enables selection of ions by both mass and mobility, a unique functionality of <strong>Cyclic Ion Mobility (cIM)</strong> that provides unparalleled flexibility and capabilities for research studies in both academia and industry. With ion mobility and mass spectrometry, you can separate by shape as well as&nbsp;<i>m/z</i>&nbsp;for separation of isomers, measure the <strong>Collisional Cross Section (CCS)</strong> of an ion, and achieve significantly cleaner mass spectral data.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_SELECT_SERIES_Cyclic_IMS_Novel_Cyclic_Ion_Mobility_c_IM_Technology_13abf6dd9b.jpg" alt="Waters SELECT SERIES Cyclic IMS: Novel Cyclic Ion Mobility (cIM) Technology." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_SELECT_SERIES_Cyclic_IMS_Novel_Cyclic_Ion_Mobility_c_IM_Technology_13abf6dd9b.jpg 234w," sizes="100vw" width="1024" height="682"></p><h3><strong>Overview</strong></h3><div data-locator="section-container-body"><div><div><div data-locator="layoutcontainer-"><div><div id="text-26eab4b89b" data-locator="text"><ul><li>Combine <strong>cyclic ion mobility (cIM) separation</strong> with <strong>ToF mass spectrometry</strong></li><li>Separate more than ever before with ultimate ion mobility resolution for complete confidence</li><li>Perform <strong>unique IMS<sup>n</sup> experiments</strong> for increased selectivity and advanced characterization</li><li>Enable <strong>pre-mobility mass selection</strong> and <strong>mobility selection of precursor and product ions</strong></li><li>Achieve increased experimental flexibility for solving complex problems with three distinct fragmentation regions</li></ul></div></div><div><div id="text-36ff553b5f" data-locator="text"><h3><strong>Recommended Use</strong></h3><p>For identifying and rapidly monitoring co-eluting, isomeric metabolites in chemical reactions</p><blockquote><p class="cke-user_style-important"><strong>Video: </strong><a target="_blank" rel="noopener noreferrer" href="https://www.youtube.com/watch?v=nauwVH0L91o"><strong>Waters SELECT SERIES Cyclic IMS</strong></a></p></blockquote><div><div id="text-8469d7776e" data-locator="text"><h3 data-locator="modal-title"><strong>Discover more with ultimate ion mobility resolution</strong></h3><p>The instrument design and control software enable a range of experiments, including acquisition of Tof data, Single pass ion mobility, and the ability to scale mobility resolution to match the complexity of a sample. Ion mobility resolution increases with the length of the mobility device and therefore with the number of passes.</p><figure class="image"><img style="aspect-ratio:1024/682;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_SELECT_SERIES_Cyclic_IMS_IMS_resolution_increases_with_the_number_of_passes_around_the_c_IM_device_121719dbe0.jpg" alt="Waters SELECT SERIES Cyclic IMS: IMS resolution increases with the number of passes around the cIM device. Demonstrated here by the separation of reverse sequence peptides SDGRG and GRGDS. The Arrival Time Distributions (ATDs) obtained after 100 passes around the device are inset." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_SELECT_SERIES_Cyclic_IMS_IMS_resolution_increases_with_the_number_of_passes_around_the_c_IM_device_121719dbe0.jpg 234w," sizes="100vw" width="1024" height="682"></figure><div><div id="text-bb2fb9f91c" data-locator="text"><h3 data-locator="modal-title"><strong>Unlock the potential in scientific discovery</strong></h3><p>The unique instrument design of the SELECT SERIES Cyclic IMS&nbsp;facilitates advanced ion mobility experiments like IMS<sup>n</sup>&nbsp;isolation. IMS<sup>n</sup>&nbsp;isolation&nbsp;extends the resolution of a specific mobility range,&nbsp;<i>e.g.,</i>&nbsp;ions of a specific species. Eject ions (without acquisition) outside of the desired mobility range, leaving the remaining species in the cIM to continue the separation process. This “trimming” approach can be undertaken numerous times and can be used, for example, to increase specificity of the selected ions or to prevent “wrap-around” in the cIM where high mobility ions catch up with low mobility ions in multi-pass experiments. Multiple cyclic sequences of different numbers of passes can be defined in one, multi-pass LC-MS method, increasing productivity by reducing the need for multiple injections of the same sample.</p></div></div><figure class="image"><img style="aspect-ratio:1024/578;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_SELECT_SERIES_Cyclic_IMS_Investigation_into_acyl_glucuronides_via_infusion_f3bf2c67e2.jpg" alt="Waters SELECT SERIES Cyclic IMS: Investigation into acyl glucuronides via infusion. Slicing enables further IMS separation of target metabolite (blue region) of interest and other ions can be ejected. Increasing the IMS resolution reveals an additional 4-O acyl. In collaboration with Imperial College London – Ian D. Wilson." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_SELECT_SERIES_Cyclic_IMS_Investigation_into_acyl_glucuronides_via_infusion_f3bf2c67e2.jpg 245w," sizes="100vw" width="1024" height="578"></figure><div><div id="text-78a4dc4d5e" data-locator="text"><h3 data-locator="modal-title"><strong>Undertake advanced structural characterization</strong></h3><p><strong>IMS<sup>n</sup>&nbsp;activation</strong>&nbsp;is ideal for <strong>advanced structural characterization</strong>. During mobility separation, excise a segment of the mobility separated species and send the ions to the pre array storage device. Unwanted ions are ejected, and the stored ions are then re-injected into the array under collision induced activation/dis-sociation conditions, as required, and subsequent mobility separation performed. The product ions can then be sent to the&nbsp;Tof<i>&nbsp;</i>for detection or can undergo further rounds of mobility selection providing the unique IMS<sup>n</sup>&nbsp;capability.</p></div></div><div><div id="text-079d02ceb8" data-locator="text"><h3 data-locator="modal-title"><strong>Imaging mass spectrometry with DESI XS and Cyclic IMS</strong></h3><p>The unique combination of&nbsp;<a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?instrumentationItems=26&amp;mainauthorItems=5&amp;search=DESI+XS"><strong>DESI XS</strong></a><strong>&nbsp;</strong>with SELECT SERIES Cyclic IMS provides ultimate levels of specificity for <strong>MS imaging</strong> approaches. DESI XS produces a visual map of the spatial distribution of a wide range of analytes, for example small molecule drugs, metabolites, and lipids across the surface of a tissue sample, and the unique capabilities and modes of acquisition of Cyclic IMS enable comprehensive in-depth experiments to be performed.</p></div></div><div><div id="text-673d117887" data-locator="text"><h3 data-locator="modal-title"><strong>Increased sensitivity provides confidence in what you find</strong></h3><p>To complement the novel <strong>Cyclic Ion Mobility</strong> capability and for complete confidence in your data, the&nbsp;SELECT SERIES&nbsp;Cyclic IMS is equipped with the latest <strong>ToF technology</strong>. The XS transfer device maintains the fidelity of the ion mobility separation while simultaneously conditioning the ion beam for the absolute best time-of-flight performance. The new offset oa-Tof with dual gain detection system <strong>provides improved sensitivity, resolution &gt;100,000 (FWHM), reliable accurate exact mass measurements</strong> (low ppm), and <strong>improved dynamic range</strong>.</p><figure class="image"><img style="aspect-ratio:1024/682;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mass_spectrum_highlighting_resolution_of_100_000_FWHM_on_the_7_charge_state_of_monomeric_9ff8f53204.jpg" alt="Waters SELECT SERIES Cyclic IMS: Mass spectrum highlighting resolution of >100,000 (FWHM) on the 7+ charge state of monomeric." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mass_spectrum_highlighting_resolution_of_100_000_FWHM_on_the_7_charge_state_of_monomeric_9ff8f53204.jpg 234w," sizes="100vw" width="1024" height="682"></figure></div></div></div></div></div></div></div></div></div></div></div></div>

Waters Cyclic IMS P20 Mass Spectrometer

Cyclic IMS P20 combines high-resolution ion mobility, native MS, and imaging capabilities for detailed structural characterization of complex biological samples.

<p><strong>The Waters Cyclic IMS P20 Mass Spectrometer is a next-generation ion mobility-enabled mass spectrometry platform designed to reveal molecular structure with greater confidence by combining high-resolution cyclic ion mobility separation with accurate mass analysis. The system resolves co-eluting, isomeric, and isobaric species, providing deeper structural insight into complex biological samples.</strong></p><p>Built for advanced research applications, the Cyclic IMS P20 supports proteomics, metabolomics, lipidomics, native mass spectrometry, and mass spectrometry imaging workflows. Multi-pass ion mobility separations, Wideband Enhancement (WBE), and advanced fragmentation technologies provide exceptional analytical depth and sensitivity.</p><p>The platform supports <strong>MALDI XS and DESI XS imaging</strong> workflows, enabling high-confidence spatial analysis and molecular visualization. Additional capabilities including CIU, HDX, ECD, and SID make the system ideally suited for investigating biomolecular structure, stability, dynamics, and intermolecular interactions.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_Cyclic_IMS_P20_Mass_Spectrometer_with_MALDI_XS_and_DESI_XS_1a6ac479a1.jpg" alt="Waters: Cyclic IMS P20 Mass Spectrometer with MALDI XS and DESI XS" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_Cyclic_IMS_P20_Mass_Spectrometer_with_MALDI_XS_and_DESI_XS_1a6ac479a1.jpg 234w," sizes="100vw" width="1024" height="682"></p><h3><strong>Key Features</strong></h3><ul><li>High-resolution Cyclic Ion Mobility Spectrometry</li><li>Separation of isomeric, isobaric, and co-eluting species</li><li>Multi-pass ion mobility separation</li><li>Wideband Enhancement (WBE) technology</li><li>Up to 10× improvement in MS/MS sensitivity</li><li>Advanced native MS capabilities</li><li>Dynamic Field Declustering (DFD)</li><li>Quadrupole mass selection up to 32,000 m/z</li><li>Extended mass range beyond 100,000 m/z</li><li>Electron Capture Dissociation (ECD)</li><li>Surface-Induced Dissociation (SID)</li><li>Integrated Collision-Induced Unfolding (CIU)</li><li>Hydrogen-Deuterium Exchange (HDX) workflows</li><li>MALDI XS and DESI XS imaging support</li><li>Automated CCS calibration</li><li>Intuitive software environment</li><li>Modular and future-proof platform</li></ul><h3><strong>Technical Specifications</strong></h3><h4><strong>Technology</strong></h4><ul><li>Cyclic Ion Mobility Spectrometry (Cyclic IMS)</li><li>Orthogonal Acceleration Time-of-Flight (oaTOF)</li><li>Multi-pass ion mobility separation</li><li>IMSⁿ experiments</li></ul><h4><strong>Advanced Capabilities</strong></h4><ul><li>Wideband Enhancement (WBE)</li><li>Dynamic Field Declustering (DFD)</li><li>Collision-Induced Unfolding (CIU)</li><li>Electron Capture Dissociation (ECD)</li><li>Surface-Induced Dissociation (SID)</li><li>Hydrogen-Deuterium Exchange (HDX)</li></ul><h4><strong>Mass Range</strong></h4><ul><li>Quadrupole selection up to 32,000 m/z</li><li>Detection beyond 100,000 m/z</li></ul><h4><strong>Imaging Applications</strong></h4><ul><li>MALDI XS</li><li>DESI XS</li><li>High-resolution molecular imaging</li><li>Isomeric lipid separation</li></ul><h4><strong>Software</strong></h4><ul><li>Automated CCS calibration</li><li>Advanced method development</li><li>IMS data processing and interpretation</li><li>HDX and CIU workflow support</li></ul><h4><strong>Typical Applications</strong></h4><ul><li>Proteomics</li><li>Native mass spectrometry</li><li>Structural biology</li><li>Lipidomics</li><li>Metabolomics</li><li>Biotherapeutic characterization</li><li>GLP-1 research</li><li>Protein complex analysis</li><li>Molecular imaging</li><li>Forensics</li><li>Environmental analysis</li></ul>

Waters SYNAPT XS High Resolution Mass Spectrometer

The SYNAPT XS Ion Mobility Time-of-Flight Mass Spectrometer provides ultimate flexibility, offering greater freedom of analytical choice to support scientific creativity and technical success for any application.

<div><div><h4><strong>Ultimate flexibility for deeper discovery</strong></h4></div></div><div><div><p><strong>In the arena of scientific discovery, the slow pace of advancement and escalating costs of research can prove to be a challenge. Unlike competitor systems with restricted inlet options, scan function limitations, or requiring multiple platforms, only Waters offers an all-encompassing high-performing LC-MS solution, the SYNAPT XS mass spectrometer, for ultimate flexibility and greater freedom of analytical choice – supporting scientific creativity and technical success for any application.</strong></p><ul><li><strong>Novel technology building blocks deliver cutting-edge analytical performance</strong></li><li><strong>SONAR</strong> and <strong>HDMSE</strong> provide a unique toolkit for interrogating complex mixtures</li><li><strong>Ion mobility</strong> multiplies peak capacity and selectivity of analysis</li><li><strong>CCS measurements</strong> increase security of compound identification</li><li><strong>Deeper discovery in Mass Spectrometry Imaging</strong> with<strong> </strong><a target="_blank" rel="noopener noreferrer" href="https://www.waters.com/waters/Full-Spectrum-Molecular-Imaging-/nav.htm?cid=135070661"><strong>Full Spectrum Molecular Imaging</strong></a> enabled by <a target="_blank" rel="noopener noreferrer" href="https://www.waters.com/waters/DESI-XS---Desorption-Electrospray-Ionization-/nav.htm?cid=135047466"><strong>DESI XS</strong></a> and MALDI</li></ul><h4><strong>Overview</strong></h4><div><div><div><div><ul><li><strong>Serve the broadest range of applications </strong>with the most extensive range of chromatograph inlets for ultimate flexibility</li><li><strong>Attain fragment ion information for every detectable component</strong> for unambiguous confirmation of compound identity with DIA modes <strong>SONAR</strong>, MSE, and <strong>HDMSE</strong></li><li><strong>Generate rich fragmentation data</strong> from highly complex samples in all acquisition modes including DDA</li><li>Simplify and streamline the mass spectral imaging workflow and deliver multi-layered, information-rich data with multiple imaging techniques and accompanying High Definition Imaging (HDI) Software</li><li><strong>Achieve automated higher order structure determination </strong>thorough confident identification, intact mass analysis, and best-in-class reproducibility</li><li><strong>Enhance MS/MS possibilities</strong> using complementary fragmentation techniques with high resolution and accurate mass measurements</li></ul></div></div><div><div><h5><strong>Recommended Use</strong></h5><p>For deeper discovery by aligning complimentary workflows on a single <strong>Ion mobility</strong> enabled time-of-flight mass spectrometer with the flexibility of multiple ion sources and acquisition modes.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_SYNAPT_XS_High_Resolution_Mass_Spectrometer_4_696d77ce2b.jpg" alt="Waters SYNAPT XS High Resolution Mass Spectrometer: The Waters SYNAPT XS offers flexibility and freedom of analytical choice with an extensive range of chromatographic inlets." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_SYNAPT_XS_High_Resolution_Mass_Spectrometer_4_696d77ce2b.jpg 234w," sizes="100vw" width="1024" height="682"></p><div><div><h3><strong>Cutting edge performance with novel technology</strong></h3><p>With technology building blocks inherited from the <strong>Waters Advanced Mass Spectrometry</strong> <strong>SELECT SERIES</strong>, advanced innovation is built-in, ensuring scientists using this platform are at the cutting edge of mass spectrometry while retaining the ease of use and established end-to-end workflows for which the <strong>SYNAPT </strong>is well known.</p><ul><li><strong>StepWave&nbsp;XS -&nbsp;</strong>Redesigned segmented quadrupole transfer optics provide enhanced sensitivity for challenging compounds while further improving levels of analytical robustness.</li><li><strong>Extended ToF -&nbsp;</strong>Delivers UPLC-compatible mass resolution, matrix-tolerant dynamic range, and quantitative results for the most complex samples, while offering superior specifications to previous SYNAPT models.</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_SYNAPT_XS_High_Resolution_Mass_Spectrometer_9f19abb382.jpg" alt="Waters SYNAPT XS High Resolution Mass Spectrometer: SYNAPT XS schematic." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_SYNAPT_XS_High_Resolution_Mass_Spectrometer_9f19abb382.jpg 245w," sizes="100vw" width="1024" height="546"></p></div></div><div><div><h3><strong>Interrogate complex mixtures with a unique toolkit</strong></h3><p>A complete analytical strategy requires the combination of appropriate complementary techniques to see the bigger picture. With both <strong>SONAR</strong> and IMS-based <strong>data independent acquisition</strong> (DIA) modes of operation on the SYNAPT XS, the discovery analyst is in a unique position to interrogate complex mixtures by complementary mechanisms. Both types of acquisition increase analytical <strong>peak capacity</strong>, providing ‘clean and clear’ fragmentation data, but based on different molecular properties. This provides a truly unique investigative toolbox for the in-depth interrogation of complex mixtures.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_SYNAPT_XS_High_Resolution_Mass_Spectrometer_2_9179e575a4.jpg" alt="Waters SYNAPT XS High Resolution Mass Spectrometer: During each scan the quadrupole separates co-eluting precursor masses by scanning the mass range, and transiting them in sequence. Fragment ions from different precursors can then be recorded separately and assigned with confidence." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_SYNAPT_XS_High_Resolution_Mass_Spectrometer_2_9179e575a4.jpg 245w," sizes="100vw" width="1024" height="593"></p></div></div><div><div><h3><strong>Discover more with ion mobility and CSS measurement</strong></h3><p>Conventional mass spectrometers separate components based on m/z. The SYNAPT XS also allows separation of molecules according to<strong> their size, shape, and charge during ion mobility experiments as a function of their collisional cross section</strong> (CCS). As well as ion mobility offering an additional dimension of resolution, multiplying <strong>peak capacity</strong>, and <strong>selectivity of analysis</strong> the measurement of CCS offers additional molecular identifiers. The measured CCS of an ion can be used to help confirm an ion’s identity or investigate its structure. The inclusion of ion mobility significantly increases the extent and confidence with which a scientist can profile complex mixtures and complex molecules – dramatically enhancing sample definition.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_SYNAPT_XS_High_Resolution_Mass_Spectrometer_3_2240bff527.jpg" alt="Waters SYNAPT XS High Resolution Mass Spectrometer: Retention and drift time principle ion mobility enabled data-independent LC-HDMSE analysis (LC-DIA-IM-MS)." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_SYNAPT_XS_High_Resolution_Mass_Spectrometer_3_2240bff527.jpg 204w," sizes="100vw" width="1024" height="784"></p></div></div><div><div><h3><strong>Achieve ultra-confident structural characterization of components</strong></h3><p>Time aligned parallel (TAP) fragmentation is an acquisition mode unique to the T-Wave IMS design. It permits users to take the advantage of the <strong>TriWave configuration</strong>, which allows the pre-IMS T-Wave and post-IMS T-Wave to operate as two separate collision cells. The resultant CID-IMS-CID instrumental operation helps to provide ultra-confident structural characterization of components. <strong>TAP fragmentation</strong> provides a distinct advantage for building a complete structure, through superior fragment ion coverage, sensitivity, and accuracy compared to traditional MSⁿ or MS/MS techniques.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_SYNAPT_XS_High_Resolution_Mass_Spectrometer_5_4dd33f1ab5.jpg" alt="Waters SYNAPT XS High Resolution Mass Spectrometer: Schematic showing Time Aligned Parallel Fragmentation. " srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_SYNAPT_XS_High_Resolution_Mass_Spectrometer_5_4dd33f1ab5.jpg 234w," sizes="100vw" width="1024" height="682"></p></div></div></div></div></div></div></div></div>

Products focused on Ion Mobility - page 1

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