As demand for GLP-1 receptor agonists like semaglutide continues to rise, analytical laboratories must ensure accurate impurity profiling, regulatory compliance, and long-term method robustness. A new Thermo Fisher Scientific application note presents a powerful stability-indicating HPLC-UV method for semaglutide analysis using the Thermo Scientific <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/743">Vanquish Flex UHPLC system</a> and Thermo Scientific <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1981">Hypersil GOLD Peptide column</a>.<h3>Built for peptide impurity challenges</h3>Peptide-related impurities are notoriously difficult to separate due to their structural similarity to the parent compound. To address this, semaglutide samples were subjected to thermal and oxidative stress conditions, generating controlled degradation levels to fully challenge the method.The result? A robust analytical workflow capable of resolving closely eluting impurities with confidence.<h3>Optimized for maximum resolution</h3>Careful optimization of column temperature and gradient conditions significantly improved separation. Increasing the column temperature to 55 °C enhanced resolution between semaglutide and critical impurities, demonstrating the importance of precise thermal control.Gradient refinement further improved selectivity while maintaining strong sensitivity which is critical for reliable impurity detection in peptide therapeutics.<h3>Superior performance with TFA</h3>The study also compared mobile phase additives. While formic acid (FA) is common in LC-MS workflows, trifluoroacetic acid (TFA) delivered sharper peaks and improved chromatographic resolution for HPLC-UV analysis. Peak width at 50% height decreased from 0.83 min with FA to 0.32 min with TFA, dramatically enhancing sensitivity.<h3>Proven reproducibility for routine QC</h3>Method robustness was confirmed across three different column lots, with %RSD values ≤1.3% for all critical performance parameters.This level of consistency supports reliable transfer into quality control and regulated laboratory environments.<h3>Advance your semaglutide analysis</h3>Whether you are developing generic GLP-1 formulations, supporting regulatory submissions, or optimizing peptide impurity methods, this application note provides practical, data-driven guidance.Download the application note, <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_004312_pb_glp_1_semaglutide_vanquish_flex_stability_an004312_na_en_10c32c66a3.pdf">Stability-indicating HPLC-UV method development for GLP-1 receptor analogue semaglutide</a> to explore the full method details, chromatographic data, and reproducibility results.<blockquote><ul><li>Stay up to date on the latest GLP-1 analytical technologies and applications. <a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/content/lifetech/global/en/home/global/forms/industrial/biopharmaceutical-resources-promotions-information-request.html">Sign up to receive updates</a> directly in your inbox.</li><li>Explore additional GLP-1 workflows, applications, and solutions on our dedicated <a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/content/lifetech/global/en/home/industrial/pharma-biopharma/biopharma-analytical-solutions.html#industry-insights">GLP-1 resource hub</a>.</li><li>Visit us on&nbsp;<a target="_blank" rel="noopener noreferrer" href="https://www.linkedin.com/showcase/72003132/admin/dashboard/">LinkedIn:</a>&nbsp;#StabilityIndicatingMethod #GLP1 #UHPLC #Semaglutide</li></ul></blockquote>

Stability-Indicating HPLC-UV Method for Semaglutide Impurity Analysis

In-source fragmentation can complicate LC-MS/MS data interpretation because ions may fragment before they reach the collision cell. Instead of obtaining a clean spectrum generated from an isolated precursor ion, the analyst may encounter a mixture containing the protonated molecule, adduct ions, and fragments produced directly in the ion source.NIST26 provides tools for recognizing these spectra and searching them against MS/MS libraries. The workflow described by James Little of Mass Spec Interpretation Services shows how chromatogram search results, filtered and unfiltered scores, and the NIST Library Search window can be combined to identify compounds even when the molecular ion is weak or absent.<blockquote>👉<a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/in_source_fragmentation_32d33b2c54.pdf">Download PDF handout here</a></blockquote><h4>What is in-source fragmentation?</h4>In-source fragmentation occurs when analyte ions fragment within the ion source before conventional tandem mass spectrometry takes place. A typical in-source spectrum therefore contains a mixture of precursor and fragment ions.For example, the protonated molecule [M+H]⁺ may remain visible while several fragment ions are simultaneously present. This is fundamentally different from a conventional MS/MS experiment, where a particular precursor is isolated and subsequently fragmented to produce a comparatively clean product-ion spectrum.Terms used for these ions include:<ul><li>In-source fragment ions</li><li>Source-induced fragments</li><li>In-source fragmentation products</li><li>Source fragmentation ions</li><li>In-source CID products</li></ul>The presentation recommends “in-source fragment ions” as the clearest and most explicit terminology.<h4>Why in-source fragmentation matters for library searching</h4>When a reference standard is infused during the generation of NIST library data, MS2 spectra can be acquired not only for molecular-ion adducts but also for fragment ions observed at high resolution.This becomes particularly important for compounds whose intact protonated molecule is weak or essentially absent. In such cases, searching exclusively for [M+H]⁺ could prevent a useful library match even though abundant and characteristic fragment ions are available.The spectrum illustrated on page 3 of the presentation demonstrates this concept: the same spectrum contains fragment ions at m/z 311 and 333 together with [M+H]⁺ at m/z 377, [M+Na]⁺ at m/z 399, and [M+K]⁺ at m/z 415.<h4>Cholesterol: when the protonated molecule is not enough</h4>Cholesterol provides a useful example. In positive-ion electrospray, essentially no significant intensity is observed for the [M+H]⁺ ion of cholesterol. Instead, loss of water produces an abundant dehydrated ion.Consequently, a major cholesterol MS/MS spectrum in the NIST library is based on [M+H−H₂O]⁺ at m/z 369.3506 rather than the intact [M+H]⁺ precursor.This illustrates an important principle: a useful MS/MS library spectrum does not necessarily have to originate from the intact protonated molecule. Stable and abundant ions generated through predictable in-source fragmentation can also provide valuable information for compound identification.<h4>How NIST26 handles small neutral losses</h4>For relatively small losses, NIST26 can associate the resulting ion with the correct molecular structure directly in the Chromatogram window.This applies to losses such as:<ul><li>H₂O</li><li>NH₃</li><li>Other small neutral molecules</li><li>Adduct formation such as [M+Na]⁺</li></ul>For cholesterol, for example, a chromatogram search result for [M+H−H₂O]⁺ can therefore still be displayed together with the correct cholesterol structure.The presentation provides oxosorbicillinol as another example. Its chromatogram result is associated with the precursor type [M+H−H₂O]⁺ while retaining the identity and structure of oxosorbicillinol.<h4>What happens with larger fragment losses?</h4>The situation becomes more complicated when fragmentation involves a larger mass loss.For large fragment losses, the correct parent structure is not displayed directly for the corresponding entry in the Chromatogram results list. Structures are shown there primarily for conventional molecular/adduct ions such as M+H and M+Na and for the small neutral losses discussed above.To investigate larger in-source fragments and obtain proposed structures, the spectrum therefore needs to be transferred to the NIST Library Search window.<h4>Using Score and Score (Unfiltered) to find candidates</h4>A useful strategy for recognizing possible in-source fragmentation spectra is to compare the standard Score with Score (Unfiltered).The presentation recommends adding Score (Unfiltered) as a displayed property in the lower Chromatogram window and using a reasonably high value, such as &gt;800, in the filter settings. Results can then be sorted by Score (Unfiltered), placing the highest-scoring candidates at the top.The analyst should pay particular attention to entries where:Score is much lower than Score (Unfiltered).Such a large discrepancy can indicate a potentially useful in-source fragmentation spectrum that deserves further investigation.The example shown in the presentation is particularly striking:<ul><li>Score: 22</li><li>Score (Unfiltered): 928</li></ul>Despite the extremely low conventional Score, the very high unfiltered score indicates that the spectrum contains potentially valuable information that can be explored through a dedicated library search.<h4>Finding in-source candidates in the chromatogram</h4>NIST26 also provides a visual way to recognize potential candidates.Possible in-source spectra are indicated by blue dots in the Chromatogram TIC plot. Selecting one of these candidates with the mouse changes the marker from blue to green, indicating the currently active spectrum linked to the corresponding entry in the results list.This makes it possible to move visually through the chromatogram while simultaneously inspecting candidate spectra and their associated scores. The TIC example on pages 7–8 shows how these potential in-source spectra are distributed across the chromatographic run.<h4>How to send an in-source spectrum to Library Search</h4>Once a promising candidate has been identified, the workflow is straightforward:<ol><li>Identify a potential in-source spectrum in the Chromatogram window.</li><li>Check its Score and Score (Unfiltered) values.</li><li>Select the candidate in the chromatogram.</li><li>Right-click the corresponding entry.</li><li>Select Library Search.</li><li>Examine the resulting candidates in the NIST Library Search window.</li></ol>Sending the spectrum to Library Search is especially important when larger fragment losses are involved because plausible structures cannot be obtained directly from the Chromatogram results list in these cases.<h4>Interpreting the Library Search results</h4>Once the in-source spectrum has been transferred to Library Search, several potential identities may be returned with high scores.The example on page 9 demonstrates this clearly. Searching an in-source spectrum produces several high-scoring candidate spectra, with the leading result reaching a score of 928. Multiple library spectra for related candidate compounds may appear because different precursor types, collision energies, or fragmentation pathways can produce compatible spectral patterns.The purpose of the search is therefore not simply to accept the first result automatically. Instead, the resulting candidate list provides structures and identities that can be evaluated in the context of the experimental data.<h4>Check the Library Search settings</h4>Correct search settings are important when working with in-source spectra.The presentation illustrates several settings that should be checked before interpreting the results. The search is configured for Identity and MS/MS, with the precursor ion m/z taken from the spectrum. The illustrated high-resolution library search tolerances are 20 ppm for precursor ions and 40 ppm for product ions.Another important point is the MS/MS Hit List Filter. In the workflow shown in the presentation, Enable Filtering (Tandem Only) is switched off.Analysts should therefore verify the Library Search options rather than relying on default settings, as inappropriate filtering could remove potentially useful matches from consideration.<h4>Practical workflow at a glance</h4>For routine investigation of potential in-source fragmentation in NIST26, the presentation suggests the following approach:<ol><li>Review the Chromatogram TIC for possible in-source spectra.</li><li>Add Score (Unfiltered) to the displayed result properties.</li><li>Apply a relatively high Score (Unfiltered) threshold, with &gt;800 suggested as a reasonable starting point.</li><li>Sort results by Score (Unfiltered), highest first.</li><li>Look for unusually large differences between Score and Score (Unfiltered).</li><li>Select promising candidates marked in the TIC.</li><li>Send spectra involving substantial fragment losses to NIST Library Search.</li><li>Verify the MS/MS search and filtering settings.</li><li>Examine the high-scoring library candidates and proposed structures.</li></ol>This workflow provides a practical way to extract identification information from spectra that could otherwise appear problematic because the dominant ion is an in-source fragment rather than the expected molecular-ion adduct.<h4>Conclusion</h4>In-source fragmentation does not necessarily make an LC-MS spectrum unusable. In some cases, particularly for compounds such as cholesterol, a fragment generated before conventional MS/MS can actually be the dominant and analytically useful ion.NIST26 addresses this challenge by combining chromatogram-level searching with high-resolution MS/MS library data. Small neutral losses and common adducts can be associated directly with the parent structure, while more substantial fragmentation can be investigated by transferring the spectrum to the Library Search window. Comparing Score with Score (Unfiltered) provides an additional practical way to recognize promising in-source candidates.By understanding these relationships and using the appropriate search settings, analysts can obtain meaningful structural candidates from spectra that might otherwise be overlooked during LC-MS/MS data interpretation.

In-Source Fragmentation Searches in NIST26 Chromatogram Window

<h3><a target="_blank" rel="noopener noreferrer" href="https://www.isc2026.org/">ISC 2026</a></h3>The <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/companies/314">International Symposium on Chromatography (ISC)</a> represents the oldest conference series on separation science. ISC symposia have been organised since 1956 in each even year. ISC is one of the premier meetings series for discussion of all modes of chromatography and separation science with a broad coverage of techniques and applications.<h4>35th International Symposium on Chromatography</h4>📆6. - 10. September 2026📍Prague, Czech Republic<h3>REGISTRATION</h3><blockquote>👉<a target="_blank" rel="noopener noreferrer" href="https://www.czech-in.org/cmPortalV15/Account/Login?ReturnUrl=%2FcmPortalV15%2FPortal%2FISC26%2Fnormal">Register HERE for the ISC 2026</a>Late Registration until 25 August 2026</blockquote><h3>VENDOR SEMINARS</h3>Discover the vendor seminars taking place during ISC 2026 in Prague, where leading analytical technology companies will present the latest developments in chromatography, mass spectrometry, and biopharmaceutical analysis. The programme covers stationary phase selectivity, UHPLC and ion chromatography innovations, superficially porous particle columns, virtual GC-MS method modelling, and advanced LC-MS workflows for emerging therapeutics.<h4>Lunch seminar Avantor</h4><h5>Stationary Phase Selectivity: A Powerful Tool for Challenging Separations</h5><ul><li>Monday, 7 September 2026&nbsp;</li><li>13:00-14:00</li><li>👉<a target="_blank" rel="noopener noreferrer" href="https://form.jotform.com/262112522534345">REGISTER HERE</a></li></ul>Stationary phase chemistry is one of the most influential variables in chromatographic method development, providing a powerful means of controlling selectivity and achieving successful separations. While the wide range of commercially available stationary phase chemistries provides extensive opportunities to optimise selectivity, navigating these choices can be challenging, often leading to suboptimal column selection and missed opportunities to improve separation performance or speed of analysis.This seminar will explore why stationary phase selectivity is one of the most powerful tools available to chromatographers for method development. Approaches for characterizing selectivity, including the Tanaka and Neue methodologies, will be discussed as practical tools for understanding and differentiating column chemistries. These concepts will then be used to demonstrate how stationary phase design can be rationalized and how a deeper understanding of selectivity can guide more effective column selection.Application examples will highlight the impact of stationary phase chemistry across a range of analytes, including small molecules and peptides. The seminar will also examine how rational stationary phase selection can be incorporated into streamlined workflows for reversed-phase LC, HILIC and SFC method development.Attendees will gain a deeper understanding of how strategic column selection can enhance resolution, reduce method development time, and enhance overall method performance. The concepts presented will provide a practical framework for scientists seeking a more structured, efficient, and knowledge-driven approach to method development.<blockquote>Dr Matt JamesMatt James is a Senior Research Scientist at Avantor Sciences. Matt gained his PhD at University of Bristol and over the last 15 years, he has worked within the Technical Support, Applications and R&amp;D teams within Hichrom, now part of Avantor. Recent focuses have been HPLC/UHPLC method transfer and translation, the use of solid core phases, development of next generation LC stationary phases and the development of LC methods for key applications, such as the analysis of nitrosamines and PFAS by LC-MS/MS.</blockquote><h4>Lunch seminar Shimadzu</h4><h5>Three New Reasons to Rethink Your Workflow</h5><ul><li>Dr. Gesa Schad, Shimadzu Europa GmbH</li><li>Dr. Waldemar Weber, Shimadzu Europa GmbH</li><li>Monday, 7 September 2026&nbsp;</li><li>13:00-14:00</li><li>👉<a target="_blank" rel="noopener noreferrer" href="https://www.shimadzu.eu/forms/vendor-seminar-registartion_isc2026.html">REGISTER HERE</a></li></ul>Join us for an engaging seminar introducing three new analytical solutions designed to help laboratories work smarter, respond faster, improve robustness, and achieve greater confidence in their results. As analytical demands continue to grow, laboratories need technologies that not only deliver strong performance, but also enhance efficiency, flexibility, and ease of operation. This seminar will highlight how the latest innovations can streamline workflows, support complex applications, and create new opportunities for productivity across the laboratory.<h5><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=1&amp;search=nexera+IC">Nexera IC</a> – new compact ion chromatograph&nbsp;</h5><ul><li>This new ion chromatography solution is designed to deliver reliable, high-sensitivity analysis for a anions and cations. With a focus on stability, ease of operation, and workflow efficiency, it helps laboratories achieve consistent results while supporting applications in environmental, food, chemical, and pharmaceutical testing.</li></ul><h5><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=1&amp;search=x4">Nexera X4</a> – No more compromise in UHPLC analysis</h5><ul><li>This next-generation UHPLC platform is designed for laboratories that demand both ultra-high performance and robust operation, without compromise. Combining improved usability with dependable, consistent results, it helps optimize throughput, improve data quality, and simplify daily workflows across both routine and advanced analyses.</li></ul><h5><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMS-TQ+RX">GCMS-TQ RX Series</a> – Enhanced Sensitivity and Reliability in GC-MS/MS Analysis&nbsp;</h5><ul><li>Our new advanced triple quadrupole GC-MS/MS systems are engineered to provide highly sensitive, selective, and dependable analysis for complex samples. Designed to support challenging applications such as trace-level detection and regulatory testing, they enable laboratories to strengthen analytical confidence, improve reproducibility, and manage demanding workflows more effectively.</li></ul>Join us to explore the latest innovations and gain valuable insights into our technologies. Register today to secure your place.<h4>Lunch seminar Advanced Materials Technology</h4><h5>Advantages of Superficially Porous Particle Columns for HPLC and LC-MS</h5><ul><li>Stephanie Schuster, Joshua McBee, Conner McHale, Peter Pellegrinelli (Advanced Materials Technology, 3521 Silverside Rd., Wilmington, DE 19810)</li><li>Tuesday, 8 September 2026&nbsp;</li><li>13:00-14:00</li><li>👉<a target="_blank" rel="noopener noreferrer" href="https://halocolumns.com/isc-2026-vendor-lunch-seminar/">REGISTER HERE</a></li></ul> Superficially porous particle (SPP) columns have existed in one form or another since the late 1960s. However, the benefits of the particle with the solid silica core surrounded by the porous silica shell were not realized for small molecules until 2006 when the first sub-3-µm superficially porous particle columns were introduced. This particle technology enabled efficiencies similar to sub-2-µm fully porous particles (FPPs) without the need for ultra-high pressure capable instrumentation. As a result of the high efficiencies and lower back pressure, the columns may be run at faster flow rates to enable high throughput separations. Additionally, the SPP columns are rugged and offer long column lifetimes. This presentation will highlight comparisons between SPP columns and FPP columns for separations of pharmaceuticals, pesticides, and oligonucleotides.<h4>Lunch seminar Restek</h4><h5>Virtual Chromatographic Modelling Software For Optimising Separation Of Isobaric Compounds in GC-MS Methods</h5><ul><li>Sebastian Prisacariu, Anna Pulte</li><li>Tuesday, 8 September 2026&nbsp;</li><li>13:00-14:00</li><li>👉<a target="_blank" rel="noopener noreferrer" href="https://form.jotform.com/262112099571355">REGISTER HERE</a></li></ul>There is a constant balance for high-throughput laboratories between method run times for large panel analyses and resolution of analytes across these panels to allow sufficient data quality. Developing such methods is often time consuming and expensive for laboratories, as dedicated resources are required to test methods iteratively. Chromatographic modelling tools are becoming increasingly popular for method setup and refinement in high-throughput laboratories looking to minimise instrument and analyst downtime. These tools traditionally offer column phase and method condition suggestions based on the separation of a list of analytes, which can then be modified to improve specific separations as necessary.When developing gas chromatography (GC) methods, shortening cycle time often comes at the cost of compounds co-eluting, with the expectation that a mass selective detector, such as a mass spectrometer (MS) will allow resolution through ion-selective quantitation. An issue arises when the method attempts to analyse isobaric compounds, which cannot be distinguished by MS, and as a result labs must rely upon physical separation via column phase chemistry.As GC-MS techniques continue to be adopted by laboratories, there is a need for more tools that consider mass data for analytes when optimising large panel separations. The virtual chromatographic modelling tool used in this study is built with mass spectrum data for compounds included in libraries. When operating in “MS mode”, the software identifies isobaric compounds and prioritises their separation when making recommendations regarding column phase and method conditions. For those using non-mass selective detection methods, the tool is easily toggled to “FID mode” for users interested in resolving all compounds, regardless of specific mass, allowing for flexibility in instrumentation. Results help labs save time and resources in method development and refinement by considering the instrumentation involved in the model.<h4>Lunch seminar Thermo Fisher Scientific</h4><h5>ASOs, ADCs, and Other Therapeutics: Advanced Characterization with Novel Reversed-Phase Columns and Integrated LC–MS Platform</h5><ul><li>Tuesday, 8 September 2026&nbsp;</li><li>13:00-14:00</li><li>👉<a target="_blank" rel="noopener noreferrer" href="https://forms.cloud.microsoft/pages/responsepage.aspx?id=LXJ9toqqd0ehaevremo7Zz9X1b58h7ZKmlE1n_EPKh5URFJOMFFMVlZWOEc2NUQzWUlTTVY2UEhSTy4u&amp;route=shorturl">REGISTER HERE</a></li></ul>Biotherapeutics are becoming increasingly structurally diverse, placing greater demands on analytical platforms that can support efficient development and regulatory readiness. Reversed-phase chromatography (RPC) remains a widely adopted and adaptable technique, supporting applications that range from oligonucleotide analysis to detailed protein characterization and post-translational modification assessment.This seminar explores the integration of a macroporous, monodisperse reversed-phase column with a next-generation bioinert LC system for the analysis of two emerging classes of biotherapeutics. Antisense oligonucleotides were examined under optimized chromatographic conditions, using a design-of-experiments strategy to evaluate how ion-pairing reagents influence both LC separation and downstream MS performance. The platform was further applied to antibody–drug conjugates, combining RPC with Orbitrap mass spectrometry to support multi-level characterization. Intact, sub-unit, and bottom-up analyses enabled drug-to-antibody ratio determination alongside detailed PTM profiling — including glycosylation, oxidation, and deamidation — under native and stress conditions. Collectively, these studies demonstrate a streamlined and adaptable workflow for comprehensive biotherapeutic characterization.<blockquote>Sara Carillo, Ph.D. &nbsp;(Bioanalytical Research Lead, Characterization and Comparability Laboratory National Institute for Bioprocessing Research and Training (NIBRT), Dublin, Ireland)Sara Carillo completed her Ph.D. in chemical sciences in 2013 at the University of Naples Federico II, where she focused on the structural characterization of polysaccharides and glycoconjugates from Gram-negative bacteria using NMR and mass spectrometry techniques. In 2015, she joined the CCL group at NIBRT, led by Prof. Jonathan Bones. She began her postdoctoral research investigating the effects of extractables and leachables from single-use bioreactors on both the CHO cell N-glycome and the monoclonal antibodies they produce. She currently serves as Bioanalytical Research Lead at NIBRT, where her work centers on developing new mass spectrometry–based analytical approaches to enable deeper and more accessible understanding of biomanufacturing processes and the structural complexity of biopharmaceuticals.Sukhdev Bangar (Senior Product Marketing Manager, Thermo Fisher Scientific, Hemel Hempstead, UK)Sukhdev graduated from De Montfort University (UK) with a BSc. in Pharmaceutical Sciences. After which he worked in the Pharmaceutical industry at GSK &amp; Astra Zeneca performing LC &amp; LC-MS analyses. From 2005 till 2023 Sukhdev worked various roles at Waters Corporation; LC-MS applications, Pharma LC-MS Demo group leader and HPLC Product manager. In his current role at Thermo Fisher Scientific he is responsible for marketing activities for the Vanquish analytical LC’s product portfolio. In this role, he represents the voice of the customer helping shape the future of Vanquish LC systems.&nbsp;</blockquote>

Vendor Seminars at ISC 2026

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Thermo Fisher Scientific

The International Symposium on Chromatography (ISC) represents the oldest conference series focussing on separation science. ISC symposia have been organised since 1956 in each even year. ISC is internationally recognised as one of the premier meeting series for discussion of all modes of chromatography and separation science with a broad coverage of techniques and applications.

International Symposium on Chromatography - (ISC)

My main interest is the identification of organic compounds by mass spectrometry in organic mixtures.

James Little/Mass Spec Interpretation Services

Mestrelab Mnova MSChrom software

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

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

Mestrelab Mnova Gears – Chrom Best Method software

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

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

Wiley KnowItAll LC-MS Database Collection

The KnowItAll LC-MS Library offers access to an impressive collection of over 2.7 million high-quality mass spectra designed to accelerate spectral identification.

<h4>KnowItAll LC-MS Library: Confident Identification Starts Here</h4>Access over 2.7 million high-quality LC-MS spectra with the KnowItAll LC-MS Library—designed to accelerate and streamline compound identification and classification.<h5>Key Features:</h5><ul><li>Includes four trusted LC-MS databases covering lipids, PFAS, polymers, drugs, and more</li><li>Each record features spectra, chemical structures, and metadata</li><li>Continuously updated to provide the latest compound coverage</li><li>Compatible with most MS instrument formats</li><li>Expert-reviewed for data accuracy and reliability</li></ul><h5>Applications:</h5>Ideal for environmental analysis, food safety, metabolomics, clinical research, QC, and more. This collection supports fast, reliable LC-MS workflows in both research and routine lab settings.<h5>Database Coverage:</h5><ul><li>LC-MS – Class Rule-Based PFAS Library: Over 7,000 spectra</li><li>LC-MS – Class Rule-Based Polymer Library: Over 202,000 spectra</li><li>LC-MS – Class Rule-Based Lipids Library: Over 2.5 million spectra</li><li>Wiley Registry of Tandem Mass Spectral Data: MSforID: 12,000 spectra</li></ul>Extend your coverage with optional NIST bundles and other spectral libraries.

Wiley KnowItAll Solutions for LC-MS

LC Expert streamlines LC-MS workflows with automated processing, deconvolution, and MS/MS or accurate mass search. Combined with KnowItAll databases, it ensures fast and complete spectral analysis.

<h4>Revolutionize Your LC-MS Workflow with KnowItAll LC Expert</h4>KnowItAll LC Expert brings speed and precision to LC-MS analysis. New in KnowItAll 2025, this tool automates deconvolution, processing, and spectral searches—turning hours of manual work into minutes.<h5>Key Features:</h5><ul><li>Automated non-targeted LC-MS/MS analysis LC Expert processes raw chromatograms, extracts components, and matches MS/MS spectra to Wiley’s trusted databases.</li><li>Targeted accurate mass identification Identify known compounds using accurate mass and structure databases with support for retention times and custom metadata.</li><li>Advanced spectral search algorithms Use patented adaptive search and MSforID algorithms to explore similar or coeluted spectra when exact matches aren’t found.</li><li>Access to premium LC-MS databases Includes millions of spectra from PFAS, polymer, lipid, and drug-related libraries. Expandable with NIST and Maurer libraries.</li><li>Database building &amp; in-house data integration Build multi-technique databases using MineIt and import existing MSP collections. Easily manage compound records and raw data.</li><li>Integrated tools for structure &amp; reporting Use ChemWindow for 2D structure drawing and ReportIt for automated documentation with spectra, tables, and annotations.</li></ul><h5>Applications Across Fields:</h5>Perfect for pharmaceuticals, forensics, metabolomics, environmental testing, cosmetics, materials science, and academic research.<h5>Compatibility:</h5>Vendor-neutral and supports multiple instruments and data formats—ensuring seamless integration and workflow continuity.Take your LC-MS analysis to the next level—faster, smarter, more reliable.Learn more at: <a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com">sciencesolutions.wiley.com</a>

Wiley NIST MS/MS Mass Spectral Library 2026

The NIST MS/MS Mass Spectral Library 2026 from Wiley provides more than 3.2 million validated tandem mass spectra for over 68,600 compounds, together with updated NIST software for confident LC-MS/MS identification and chromatogram analysis.

The NIST MS/MS Mass Spectral Library 2026, developed by the National Institute of Standards and Technology (NIST), is one of the most comprehensive spectral databases for LC-MS/MS compound identification. The latest release contains over 3.2 million validated tandem mass spectra representing more than 68,600 compounds, supporting confident identification across pharmaceutical, environmental, metabolomics, food, and industrial applications.The library includes high-resolution and low-resolution MS/MS spectra acquired using ESI and APCI ionization, multiple collision energies, and data from QTOF, Orbitrap, ion trap, and triple quadrupole instruments. The package also includes NIST MS Search, AMDIS, and MS Interpreter, with new support for LC-MS/MS chromatogram analysis.Available from Wiley, the library is compatible with current and legacy mass spectrometry data systems and can also be supplied in bundles with KnowItAll software.<h4>Key Features</h4><ul><li>More than 3.2 million validated MS/MS spectra</li><li>Over 68,600 unique compounds</li><li>More than 567,100 precursor ions</li><li>Supports ESI and APCI ionization</li><li>Covers MS², MS³, and MS⁴ spectra</li><li>Includes HRAM, HCD, QqQ, and ion trap CID fragmentation data</li><li>Comprehensive coverage of positive and negative ion adducts</li><li>Includes MS Search, AMDIS, and MS Interpreter</li><li>New integrated LC-MS/MS chromatogram analysis</li><li>Available with KnowItAll software bundles</li></ul><h4>Library Specifications</h4><ul><li>Spectra: 3.2M+</li><li>Unique Compounds: 68,600+</li><li>Precursor Ions: 567,100+</li><li>MS Levels: MS², MS³, MS⁴</li><li>Ionization: ESI, APCI</li><li>Fragmentation Methods: HRAM, HCD, QqQ, ion trap CID</li></ul><h5>Supported Compound Classes:</h5><ul><li>Metabolites</li><li>Drugs and pharmaceuticals</li><li>Pesticides and pollutants</li><li>Peptides</li><li>Lipids</li><li>Sugars and glycans</li><li>Extractables and leachables</li><li>Industrial surfactants</li><li>Environmental contaminants</li></ul>

Wiley NIST/EPA/NIH Mass Spectral Library 2023

The 2023 NIST/EPA/NIH Mass Spectral Library is a major update from NIST's expert team, reflecting 40+ years of development. It’s an essential, trusted resource for accurate mass spectral analysis.

<h4>Boost Your MS Workflow with the NIST 2023 Mass Spectral Library</h4>The NIST/EPA/NIH Mass Spectral Library 2023 is a major update to one of the world’s most trusted MS databases. Developed by NIST's expert team over four decades, it remains a vital tool for GC-MS and MS/MS analysis.What's Included:<ul><li>EI Library: 394,000 spectra, 341,600 unique compounds, now with AI-RI values</li><li>MS/MS Libraries: 2.3M+ spectra, 51,500+ compounds, 399,000+ precursor ions</li><li>GC Retention Index Library: 491,700 RI values, 180,600 unique compounds</li><li>NIST Software: MS Search, AMDIS, MS Interpreter</li></ul>New in 2023:<ul><li>40,000+ new EI compounds and 43,000+ spectra added</li><li>MS/MS coverage expanded by 60% over 2020 release</li><li>Enhanced compatibility with most MS platforms via Wiley</li></ul>Even More with Wiley:<ul><li>Combine with the Wiley Registry 2023 for greater coverage</li><li>Add KnowItAll Software for advanced spectral analysis</li></ul>Compatible with most MS data systems. Learn more: <a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/compatibility">sciencesolutions.wiley.com/compatibility</a>

Wiley LC-MSⁿ Library of Drugs, Poisons and Their Metabolites, 2nd Edition

The Maurer/Wissenbach/Weber LC-MSⁿ Library, 2nd Ed., offers MS² and MS³ spectra for over 2,270 drugs and 3,600+ metabolites. It enables proven metabolite-based LC-MSⁿ screening and is one of the few libraries focused on metabolite spectra.

<h4>Optimize LC-MSⁿ Screening with a Proven Metabolite-Based Library</h4>The Maurer/Wissenbach/Weber LC-MSⁿ Library, 2nd Edition, offers a powerful screening method using MS² and MS³ spectra for over 2,270 parent drugs and 3,600+ metabolites. It’s one of the few libraries focused specifically on metabolite spectra, improving sensitivity, selectivity, and reducing false negatives in LC-MS analysis.Developed for clinical and forensic applications, the library helps confirm compound identity and detect metabolites even when parent analytes are suppressed. It also reduces false positives through characteristic metabolite patterns.Includes instrument-specific training materials on sample prep, chromatography, and MS settings.<h5>Library Specs:</h5><ul><li>Spectra: &gt;13,000</li><li>Structures: 10,787</li><li>Compounds: &gt;2,270</li><li>Metabolites/Artifacts: &gt;3,600</li><li>Endogenous Molecules: 90</li></ul>Search compound coverage at <a target="_blank" rel="noopener noreferrer" href="https://spectrabase.com/">compoundsearch.com</a>.

Wiley LC-HR-MS/MS Library of Drugs, Poisons and Their Metabolites

The updated MMHW LC-HR-MS/MS library offers 5,500+ spectra of drugs, poisons, and metabolites. A trusted resource for toxicology, doping control, and environmental analysis.

<h4>From the Leader in Spectral Data</h4>The Maurer, Meyer, Helfer, Weber: LC-HR-MS/MS Library of Drugs, Poisons, and Their Metabolites, 2nd Edition (MMHW) is one of the most comprehensive LC-MS resources for clinical and forensic toxicologists. Developed by Prof. Hans H. Maurer and his team, the database emphasizes metabolites essential for accurate toxicological screening.This edition contains over 5,500 high-quality spectra, covering 2,300+ parent drugs/poisons and 3,200+ metabolites or artifacts across 100+ classification groups. Substances are categorized by toxicological relevance, with accompanying methods in PDF format.The data is carefully curated and reviewed by experts, ensuring reliable compound identification. Wiley collaborates with major MS vendors, supporting multiple instruments and formats for seamless workflow integration.<h4>Applications</h4>The MMHW library is trusted worldwide for compound analysis and verification in:<ul><li>Clinical and forensic toxicology</li><li>Doping control</li><li>Environmental and food chemistry</li><li>Pharmacokinetics and pathology</li></ul><h4>What’s New</h4>The 2nd edition adds 550+ new datasets, including designer drugs, cannabinoids, opioids, stimulants, and more.<h4>Specifications</h4><ul><li>Spectra: 5,558</li><li>Structures: 4,270</li><li>Unique Compounds: 2,763</li><li>Metabolites/Artifacts: &gt;3,250</li></ul>Available in KnowItAll and NIST formats, this library remains a critical resource for accurate, sensitive, and selective LC-HR-MS/MS screening.Search compound coverage at <a target="_blank" rel="noopener noreferrer" href="https://spectrabase.com/">compoundsearch.com</a>.

Products from category Software and libraries focused on LC/MS - page 1

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