<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 7th April 2025? Check out new documents from the field of the gas phase, especially GC and GC/MS techniques!</strong></p><blockquote><p><span style="font-size:20px;">👉 </span><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library"><span style="font-size:20px;"><strong>SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT GCMS AND RELATED TECHNIQUES</strong></span></a></p></blockquote><blockquote><p><strong>👉 Need info about different analytical techniques?</strong> Peek into <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library"><strong>LabRulezLCMS</strong></a> or <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library"><strong>LabRulezICPMS</strong></a> libraries.</p></blockquote><p>This week we bring you brochures by <strong>Agilent Technologies, Shimadzu, </strong>application note by<strong> Thermo Fisher Scientific </strong>and poster by<strong> University of Liège / MDCW!</strong></p><h3><strong>1. Agilent Technologies: Ensure Composition, Purity, and Calorific Value</strong></h3><p><strong>Agilent natural gas analyzers</strong></p><ul><li>Brochure</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/br_nga_gc_analyzer_5994_8260en_agilent_1_6070086f28.pdf"><strong>Full PDF for download</strong></a></li></ul><h4><strong>Produce Accurate, Reliable Data and Maximize Product Quality</strong></h4><p>Before it can be sold, natural gas must meet specifications for calorific value and purity. Accordingly, collection, processing, transmitting, and distribution require an array of analytical capabilities.</p><h5><strong>Confidently measure permanent gases and hydrocarbon content with Agilent natural gas analyzers&nbsp;</strong></h5><p>Agilent natural gas analyzers (NGAs) are based on <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=1&amp;search=8890+GC"><strong>Agilent 8890 GC</strong></a> or <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=1&amp;search=990+micro+GC"><strong>990 Micro GC systems</strong></a>. Each is factory configured and chemically tested to deliver the results you need, fast, while saving you precious startup time.&nbsp;</p><p>Choose from standard or extended configurations, or for a solution for sour natural gas. Our ability to create custom analyzers, along with specialty hardware and modifications, allows you to customize a natural gas analyzer for your specific needs.</p><h4><strong>Agilent 8890 fast GC&nbsp;</strong></h4><h5><strong>Precisely analyze natural gas&nbsp;</strong></h5><p>Separating complex mixtures of hydrocarbons and permanent gases (oxygen, nitrogen, and carbon dioxide) can be difficult on a single-channel GC. The Agilent 8890 natural gas analyzer is configured for one or two channels and conforms to ASTM D1945, GPA 2261, and GPA 2286 methods.&nbsp;</p><ul><li>A second thermal conductivity detector (TCD) channel improves hydrogen detection and linearity.&nbsp;</li><li>Optional flame ionization detector (FID) enables low-level hydrocarbon analysis.&nbsp;</li><li>Customized reporting simplifies data review and processing. OpenLab CDS reporting provides calculations in mole, weight, or volume percentages, and calculated heat content. It also offers the calorific value add-on.</li></ul><h4><strong>Agilent 990 Micro GC&nbsp;</strong></h4><h5><strong>Precision results in seconds&nbsp;</strong></h5><p>Agilent 990 Micro GC natural gas analyzers cover key GPA, ISO, and GB/T methods, and they provide accurate compositional data and calculated physical properties. Their small size and mobility make them ideal for labs, pilot plants, and field work—delivering the information you need anytime, anywhere.&nbsp;</p><ul><li>Ready-to-go configuration and methods include proven hardware and software.&nbsp;</li><li>Reporting is based on standardized GPA, ISO, and GB/T calculation methods.</li><li>Options include sample pressure reduction, filtering, and automated stream selection valves.&nbsp;</li><li>Natural gas odorant monitoring is available in an optional extra channel.&nbsp;</li></ul><p>Additionally, the Agilent 990 Micro GC PRO is designed for online process environments and features onboard data collection, integration, and result generation.&nbsp;</p><ul><li>Control processes by directing automatic user-defined information to an external system.&nbsp;</li><li>Eliminate the need for an external computer by using our onboard setup feature.&nbsp;</li><li>Meet industry standards with confidence through various communication protocols, such as Modbus, FTP, and 4-20 mA.&nbsp;</li><li>Enable online monitoring of calorific value and odorants (such as THT or DMS).&nbsp;</li><li>Deliver quick analysis of dissolved gases in mud-logging during drilling operations that need to be constantly monitored.</li></ul><h4><strong>Agilent </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=1&amp;search=GC+gasifier+"><strong>GC gasifier&nbsp;</strong></a></h4><h5><strong>Reliably introduce liquefied gas into your GC&nbsp;</strong></h5><p>The Agilent GC gasifier accessory safely controls the transition of liquefied gas to a gaseous state without discrimination or adsorption due to its inert flow path. So you can feel confident that the sample in the line is the sample being analyzed.</p><ul><li>Samples are delivered to the GC system under constant flow and pressure.&nbsp;</li><li>Control and monitor the gasifier with ease through the GC user interface.&nbsp;</li><li>Seamlessly switch between two samples—or one sample plus a calibration standard or purge gas.&nbsp;</li><li>Purge N2 gas without the need to disconnect samples</li></ul><h4><strong>Capture, analyze, and share data: </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=1&amp;search=OpenLab+CDS"><strong>OpenLab CDS</strong></a><strong> works the way you do&nbsp;</strong></h4><p>OpenLab CDS is a chromatography data system that combines productivity, usability, and the highest level of data integrity. With a single user interface, you can control your Agilent LC, GC, Micro GC, single quadrupole LC/MS, and GC/MS, as well as other vendors’ instruments in the lab, to streamline training and support. Built-in tools provide time-saving steps in analysis, interpretation, and reporting workflows while technical controls ensure work quality, effective records management, and enhanced data security.&nbsp;</p><p>Reporting for natural gas analyzers (as with refinery gas analyzers) can be done through OpenLab CDS with the built-in NGA/RGA reporting tool or through Diablo Analytical, which can take data from OpenLab CDS, ChemStation or EZChrom.&nbsp;</p><p>The OpenLab reporting feature for NGA lets you generate a custom calculation file, a constants file, and a report template for conditions defined in GPA, ASTM, or ISO standards. FPS (foot-pound-second)- based calculations (Btu) are used by GPA, ASTM, and other organizations in the United States. Metric-based calculations (meter-kilogram-second) are used for reporting natural gas composition and physical property calculations according to ISO 6976 for EU and GB/T 11062 for China.&nbsp;</p><p><strong>Note: </strong>Optionally the 990 Micro GC can be equipped with a PRO license. In this process-mode, which is usually highly automated and unattended, the instrument communicates compositional analysis results and calculated physical property data directly to a remote process computer. All data is handled on board (via browser-based access), and this does not require OpenLab CDS.</p><h3><strong>2. University of Liège / MDCW: Identification of Antifungal Volatile Organic Compounds (Vocs) from Streptomyces Scabiei 87-22 Using GC×GC-TOF-MS</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Poster_Djulia_Bensaada_workshop_a1731538ea.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Plant pathogens harm food production and the economy, while synthetic fungicides pose health and environmental risks, emphasizing the need for new alternatives.<sup>1 </sup>Streptomyces scabiei 87-22 shows promises by producing antifungal volatile organic compounds (VOCs). This study seeks to identify the VOCs responsible for their antifungal effects, with the aim to open the door to developing environmentally friendly biofungicides.<sup>2</sup>&nbsp;</p><h4><strong>Study inception</strong></h4><ul><li>In vitro experiments were conducted on Alternaria solani, Gibberella zeae, and Penicillium sp. NS1 to assess antifungal activity</li><li>Different growth conditions of Streptomyces scabiei 87-22 were evaluated</li><li>using five culture media: MHB, LB, TSB, ISP2, and ISP6&nbsp;</li></ul><h4><strong>Results and discussion</strong></h4><ul><li>20 Antifungal VOCs were identified in the different samples</li><li>VOCs production depend on the culture media</li><li>Some VOCs are inherent to the culture media</li><li>Non targeted approach is needed&nbsp;</li></ul><h4><strong>Conclusion and perspectives</strong></h4><p>Out of 25 identified VOCs, 4 demonstrated antifungal activity in vitro, highlighting their potential as antifungal agents. Conduct antifungal tests on the remaining 19 VOCs to fully evaluate their potential. Extend the study to a broader range of bacterial strains to assess their antimicrobial spectrum.</p><h3><strong>3. Shimadzu: Gas Chromatography Detector VGA-100 / VGA-101</strong></h3><ul><li>Brochure</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/c180_e102_01f0ccb1eb.pdf"><strong>Full PDF for download</strong></a></li></ul><h4><strong>Meet the alternative with a vacuum ultraviolet (VUV) detector for Gas Chromatography</strong></h4><p>The VUV (Vacuum Ultraviolet) detector is designed to collect absorption spectrum of compounds eluted from GC in the wavelength range of 120 nm to 240 nm (vacuum ultraviolet region). It consists of a deuterium lamp, ¬ow cell, grating device and detection device. Hydrocarbons, such as fuels, have strong absorption in the range of 115 nm to 185 nm (due to σ→σ* and π→→π* transitions), making the VUV detector an ideal choice for fuel analysis.&nbsp;</p><p>The VUV wavelength region is typically characterized by signi cant background absorption. Traditionally, very high-energy photons generated by a synchrotron facilities were used to obtain VUV spectrum. The VGA-100/101 VUV detector minimizes background absorption to an exceptional degree, enabling easy acquisition of VUV spectrum.</p><h4><strong>Gas Chromatography detection in a whole new light</strong></h4><h5><strong>VUV analysis system offers…</strong></h5><ul><li><strong>Identification performance specialized for fuel analysis</strong><ul><li>Full spectrum detection in the vacuum ultraviolet (VUV) wavelength region enhances identi cation performance of various hydrocarbon compounds.</li><li>Excellent oven performance of the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=3&amp;search=nexis+gc-2030"><strong>Nexis GC-2030</strong></a> improves identi cation performance with retention index.</li></ul></li><li><strong>Full compliance with ASTM official standards</strong><ul><li>A multi-method architecture that allows testing of different fuels and methods on the same analyzer without changing hardware.</li><li>Dedicated spectral libraries for various ASTM of cial methods</li></ul></li><li><strong>Enhanced analysis support functions</strong><ul><li>Time Interval Deconvolution™ (TID™) to easily deconvolve co-eluting analytes.</li><li>Push-button, automated data analysis and reporting using VUV Analyze™ Software.</li></ul></li></ul><h3><strong>4. Thermo Fisher Scientific: Thermo Scientific Orbitrap GC-MS HRAM Flavor and Fragrances Library</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/ps_003097_gc_orbitrap_gc_ms_flavor_fragrances_ps003097_na_en_206f484d12.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Flavors and fragrances analysis aims to give a comprehensive characterization of samples to determine their origin (natural or synthetic), assess their quality, ensure product consistency, and comply with regulatory standards. This analysis is crucial for industries such as food, beverages, cosmetics, and perfumery to develop and maintain consistent product formulations and control. With such a high number of possible compounds, a library is an essential tool to support compound identification within a fast time frame. The Thermo Scientific™ Orbitrap™ GC-MS<strong> </strong>Flavor and Fragrances Library is a high-resolution, accuratemass (HRAM) spectral library for electron ionization (EI) GC-MS. It contains 411 compounds, which cover over eleven different chemical classes.</p><p>When used in combination with powerful Orbitrap technology and data processing tools such as <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/1759"><strong>Thermo Scientific™ Compound Discoverer™ software</strong></a>, accurate flavor and fragrance identification can be quickly achieved. The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/472"><strong>Thermo Scientific™ Orbitrap Exploris™ GC mass spectrometers </strong></a>provide unique advantages for flavor and flagrance analysis over alternative instrumental techniques. Orbitrap technology allows analytical chemists to gain data certainty and achieve unprecedented selectivity using a full-scan acquisition, enabling:&nbsp;</p><ul><li>The targeting of an unlimited number of analytes down to triple quadrupole level detection limits&nbsp;</li><li>Identification of unknowns driven by spectral matching and sub-ppm mass accuracies&nbsp;</li><li>Retrospective screening of compounds not known to be of interest at time of acquisition</li></ul><p>Furthermore, the consistent sub-ppm mass accuracy delivered by the system, regardless of peak intensity, allows for confident targeting of compounds within narrow mass accuracy windows. The Thermo Scientific Orbitrap GC-MS Flavor and Fragrances Library enables a rapid and customizable set-up of a screening method, which allows users to quickly implement this powerful technology. Included in this Library are:&nbsp;</p><ul><li>High-resolution, accurate-mass spectral library acquired at 60,000 mass resolving power (FWHM m/z 200)&nbsp;</li><li>Spectra for 411 flavor compounds across eleven categories refined and curated with elemental composition of each EI fragment verified (Figure 1)&nbsp;</li><li>Compound information list showing chemical categories, odors, rendition index values, and GC column types used&nbsp;</li><li>Kovats retention index entries&nbsp;</li><li>Can be used in combination with existing unit mass libraries.&nbsp;</li></ul><p>The Orbitrap GC-MS Flavor and Fragrances Library can be used to quickly apply the theoretical masses for each analyte into a <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/77"><strong>Thermo Scientific™ TraceFinder™ software</strong></a> fullscan screening or quantitation processing method. Also included for each compound is an accurate mass reference spectrum acquired on an Orbitrap GC-MS system at 60,000 resolving power.&nbsp;</p><p>This spectral library can be used as a standalone reference or in conjunction with the unknowns screening functionality of Compound Discoverer software (Figures 2 and 3) or TraceFinder software. Each software utilizes chromatographic deconvolution followed by accurate mass spectral library search to identify untargeted compounds.</p>

News from LabRulezGCMS Library - Week 15, 2025

<p><strong>When I think about what it takes to keep a high-performing MS laboratory running—especially those dealing with tight timelines, strict regulations, and ever-expanding datasets—I’m reminded that the software we rely on isn’t just a tool. It’s the backbone of our workflows, our decisions, and ultimately, our results.</strong></p><p>Whether you’re in pharma, environmental testing, or food safety, managing the complexity of targeted mass spectrometry workflows while maintaining accuracy, compliance, and efficiency requires a lot of work.</p><p>That’s where a purpose-built solution makes a difference. I’ve worked closely with labs that are navigating these challenges—and from the many conversations and experiences, I put together five main capabilities you should look for in your software when it comes to targeted MS quantitation:</p><h3><strong>1. Simplified data and workflow management</strong></h3><p>Too many labs are still relying on disconnected systems or folder-based setups that can lead to inconsistent methods and reports. When utilizing modern software solutions, everything—methods, templates, data, reports—can be centrally managed, reducing errors and training time while ensuring everyone is working from the same validated workflows.</p><p>It’s a big plus if the software also supports multi-consensus reporting, making it easy to compare results across sequences and analyses for greater confidence in the data. By packaging complete workflows and setting predefined views, labs can streamline routine operations and ensure method repeatability, so anyone can run the analysis reliably and consistently.</p><h3><strong>2. Controlled access in and out of the lab</strong></h3><p>Many labs are still tied to legacy setups that make remote work challenging. Researchers often rely on standalone workstations that store data locally, making it hard to access critical results when off-site. Transferring data via USB drives or external hard disks not only adds inefficiency, but it can also raise serious security concerns. These outdated practices slow down collaboration and increase the risk of data loss or breaches.</p><p>Hybrid work is here to stay. With the ability to control and access instruments and data, users can securely set up runs, review results, and manage workflows from anywhere. You’re no longer tied to a specific bench, workstation, or even building. Productivity doesn’t have to stop when you step out of the lab.</p><p><i>“Managing all our instruments and work with data remotely via a centralized server means we don’t need to be in the laboratory to access our data.” – Dr. Kayleigh Arthur, Owlstone Medical Ltd.</i></p><h3><strong>3. It’s built for MS workflows</strong></h3><p>Whether you’re running triple quads, high-res accurate mass, or both—life’s much easier when working with software solutions that give you native instrument control and deep integration for targeted workflows. That includes support for MSⁿ, intact mass deconvolution, spectral libraries, and high-throughput quantitation.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_5_Things_to_Consider_When_Selecting_Software_for_Targeted_MS_Quantitation_9e5e9dc842.jpg" alt="Thermo Fisher Scientific: 5 Things to Consider When Selecting Software for Targeted MS Quantitation." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_5_Things_to_Consider_When_Selecting_Software_for_Targeted_MS_Quantitation_9e5e9dc842.jpg 245w," sizes="100vw" width="1536" height="411"></p><p>Just as important is what happens after data acquisition. Integrated, built-in reporting capabilities—paired with customizable reporting options—should make it easy to flag results and automate the necessary calculations, all within the software. You need a powerful combination that can streamline review and ensures consistency across analyses.</p><h3><strong>4. Scalability</strong></h3><p>From small bioanalytical teams to global enterprises, can it be scaled up or down without the need for reinstallation or manual data transfer? It should be built to handle complex, multi-site deployments with ease.</p><p>Add to that network resilience, automated data protection, and centralized updates—and you’ll get a system designed to grow with your organization.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_5_Things_to_Consider_When_Selecting_Software_for_Targeted_MS_Quantitation_2_8ec325678b.jpg" alt="Thermo Fisher Scientific: 5 Things to Consider When Selecting Software for Targeted MS Quantitation." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_5_Things_to_Consider_When_Selecting_Software_for_Targeted_MS_Quantitation_2_8ec325678b.jpg 245w," sizes="100vw" width="1200" height="660"></p><article><div><h3><strong>5. Stress-free compliance</strong></h3><p>Let’s face it, if you have to do it, compliance is non-negotiable, but it can be time-consuming. The system should include built-in features that support GxP, 21 CFR Part 11, and audit readiness—like audit trails, version control, and detailed user management.</p><p>The ability to query and interrogate data within the system would ensure that data integrity requirements are met, delivering full traceability, and verification of data throughout its lifecycle. Your QA team will be very pleased!</p><h3><strong>Conclusion</strong></h3><p>Managing targeted MS quantitation shouldn’t feel like assembling a puzzle with missing pieces. A modern software should bring together everything you need—scalable infrastructure, powerful MS data tools, and built-in compliance features—into one cohesive solution. It must support your science, your team, and your business goals.</p><p>If you’re ready to rethink how your lab handles MS data, this is the right time to explore what’s possible.</p><blockquote><p>Join our <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/5232"><strong>upcoming webinar</strong></a> to learn about networked software for MS labs.</p><p><strong>Visit us on&nbsp;</strong><a target="_blank" rel="noopener noreferrer" href="https://www.linkedin.com/showcase/72003132/admin/dashboard/"><strong>LinkedIn:</strong></a>&nbsp;#targetedquantitation #compliance #massspectrometry #control</p></blockquote></div></article><section><blockquote><h4><strong>Laercio Fernandes</strong></h4><p>Laércio Fernandes is a Product Marketing Manager for software at Thermo Fisher Scientific. With a background rooted in analytical chemistry, Laércio has over 20 years of experience in the analytical field with a focus on chromatography instrumentation, enterprise software and compliance. His background in sales and support has enabled him to have a good overview and understanding of different processes and challenges that laboratories may face, which has allowed him to better support our customers in order to improve their workflows and productivity.</p></blockquote></section>

5 Things to Consider When Selecting Software for Targeted MS Quantitation

<h4><strong>Have you explored what’s new in </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1759"><strong>Thermo Scientific Compound Discoverer software</strong></a><strong>, version 3.4?</strong></h4><p>In case you missed it, earlier this year we released version 3.4 – bringing new capabilities to small molecule researchers. Get ready to elevate your compound identification and analysis experience with this new version packed with groundbreaking features and enhancements.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_Why_Compound_Discoverer_3_4_Software_is_Worth_Your_Attention_c08c06da12.jpg" alt="Thermo Fisher Scientific: Why Compound Discoverer 3.4 Software is Worth Your Attention!" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_Why_Compound_Discoverer_3_4_Software_is_Worth_Your_Attention_c08c06da12.jpg 245w," sizes="100vw" width="1536" height="614"></p><article><div><h3><strong>Here’s a look at some of the key updates and why you should be excited:</strong></h3><h4><strong>1.&nbsp;LipidSearch (MKI) is now integrated</strong></h4><ul><li>The new <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1740"><strong>LipidSearch </strong></a>(MKI) node simplifies lipid identification, making it faster and more accurate. And here’s the best part: you don’t need to install separate software!</li></ul><h4><strong>2. Improved quality control for small molecule experiments</strong></h4><ul><li>A new QC node leverages internal standards to automatically detect and group in-source fragments, ensuring accurate and reliable results.</li></ul><h4><strong>3.&nbsp;Improved compound identification</strong></h4><ul><li>Connect to the latest version of the <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1764"><strong>mzCloud </strong></a>Spectral database (2.0), which includes over 16.5 million spectra, 32,000 MS<sup>n</sup> trees and extensive metadata such as compound classes and CAS numbers. Providing deeper insight and better identification confidence.</li></ul><h4><strong>4.&nbsp;Performance boost</strong></h4><ul><li>Experience up to 8x faster processing speeds for various nodes, including alignment, detecting compounds, fill gaps, and <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1762"><strong>mzLogic</strong></a>, ensuring that your data analysis is completed in record time.</li></ul><h4><strong>5. New spectral library and mass list parameters</strong></h4><ul><li>Now, you can use different sets of parameters for various spectral libraries or mass lists, allowing for precise matching and prioritization.</li></ul><h4><strong>6. Smarter feature detection and component assembly</strong></h4><ul><li>Separate feature detection and component assembly for greater flexibility and performance. New nodes streamline the creation of grouped feature tables and efficiently group ions and in-source fragments.</li></ul><h4><strong>7.&nbsp;New molecular networking capabilities</strong></h4><ul><li>Inject seed compounds (a compound of interest that is not present in the data set) into your molecular networks to form clusters with related compounds, helping you interpret complex networks more effectively. This feature is particularly useful for PFAS-related studies!</li></ul><h4><strong>8.</strong>&nbsp;<strong>Seamless Integration with the Thermo Scientific Ardia Platform</strong></h4><ul><li>Connect to the<strong> </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1821"><strong>Ardia Platform</strong></a> for direct raw data access and result file uploads, streamlining your workflow and enabling easy sharing of result files!</li></ul><blockquote><h3><strong>Excited to learn more?</strong></h3><ul><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/4863"><strong>Take a look at our webinar</strong></a> where we dive deep into these new features and demonstrate how Compound Discoverer 3.4 Software can elevate your workflows, including pesticides. &nbsp;&nbsp;</li><li>Stay ahead with <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1759"><strong>Compound Discoverer Software</strong></a> —where innovation meets precision!</li><li><strong>Visit us on&nbsp;</strong><a target="_blank" rel="noopener noreferrer" href="https://www.linkedin.com/showcase/72003132/admin/dashboard/"><strong>LinkedIn:</strong></a><strong>&nbsp;</strong>#CompoundDiscoverer #SmallMolecules #Software</li></ul></blockquote></div></article><section><blockquote><h5><strong>Zoe Julian</strong></h5><p>Zoe Julian is a Product Marketing Manager for Chromatography and Mass Spectrometry software at Thermo Fisher Scientific. With over 12 years' experience of working with chromatography and mass spectrometry techniques with a background in GC and GC-MS(/MS) organic environmental analysis, she has helped many laboratories and industries improve their workflows through a unique understanding of their challenges. Transitioning to a focus on Chromeleon CDS she has shown customers how software solutions can improve their productivity and support their day-to-day operations.</p></blockquote></section>

Why Compound Discoverer 3.4 Software is Worth Your Attention!

<p><strong>In small molecule research, your data is only as powerful as the workflows behind it. </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/1759"><strong>Thermo Scientific Compound Discoverer software </strong></a><strong>is already trusted for its robust, automated data analysis — but what if you need to go beyond the built-in functionality?</strong></p><p>One question we often hear is:</p><p>“<i><strong>How can I easily customize Compound Discoverer software to allow for my own calculations and other functionalities?</strong></i>”</p><p><strong>That’s where the scripting node comes in.</strong></p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_Take_Control_of_Your_Data_An_Introduction_to_the_Scripting_Node_in_Compound_Discoverer_Software_fb2836dcad.jpg" alt="Thermo Fisher Scientific: Take Control of Your Data - An Introduction to the Scripting Node in Compound Discoverer Software" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_Take_Control_of_Your_Data_An_Introduction_to_the_Scripting_Node_in_Compound_Discoverer_Software_fb2836dcad.jpg 245w," sizes="100vw" width="1200" height="600"></p><h4><strong>What is the scripting node?</strong></h4><p>Think of the scripting node as a flexible add-on inside your Compound Discoverer workflow. It lets you run your own custom code (like an R or Python script) during data processing — so you can calculate, filter, or annotate your results exactly how you need.</p><p><strong>Instead of manually exporting results to edit elsewhere, you can:</strong></p><ul><li>Export a table (e.g., the compounds table) directly from Compound Discoverer software.</li><li>Run your script to calculate new values or modify existing ones.</li><li>Return the updated data straight back into your workflow for visualization, filtering, or reporting.</li></ul><p>No complex programming knowledge needed — just your script and a clear idea of what you want to customize.</p><h4><strong>Why use the scripting node?</strong></h4><p>Compound Discoverer software already supports a wide range of built-in processing and annotation tasks — but every lab has unique questions, data formats, and downstream needs. With the scripting node you can:</p><ul><li>Calculate custom ratios like O/C and H/C for elemental analysis.</li><li>Add logP values by integrating tools like OpenBabel*.</li><li>Connect to your own in-house databases or pathway tools like BioCyc**.</li><li>Automatically flag expected or unexpected compounds with custom logic.</li><li>Perform extra data checks, visualizations, or export formats unique to your project.</li></ul><p>In short, the scripting node helps you extend the power of Compound Discoverer software to fit your exact goals, saving time and manual effort.</p><h4><strong>See it in action</strong></h4><p>Curious how it works in practice? Our step-by-step on-demand webinar, “<a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/5661"><i><strong>Customizing Compound Discoverer: How to Create a Scripting Node Using R</strong></i></a>,” walks you through it all.</p><h5><strong>You’ll learn:</strong></h5><ul><li>How to create a simple scripting node from scratch.</li><li>Real examples of popular use cases, from simple column calculations to PFAS and pathway exports.</li><li>Common pitfalls and best practices to help you get started smoothly.</li></ul><p>Whether you’re just getting started with scripting or you’re looking for inspiration for your own projects, it’s the perfect way to see what’s possible.</p><blockquote><p><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/5661"><strong>Watch the webinar recording here</strong></a> and discover how easy it is to customize your workflows.</p></blockquote><p>Take a look at some of our recent application notes that utilize scripting nodes:</p><ul><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/tn_003277_sw_compound_discoverer_orbitrap_ms_tn003277_na_en_a8554cf3a0.pdf"><strong>Detection and identification of isotope-labeled glutathione-trapped reactive drug metabolites</strong></a></li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_003883_lsms_orbitrap240_pfas_an003883_na_en_58a35a3f30.pdf"><strong>Comprehensive non-targeted workflow for confident identification of PFAS</strong></a></li></ul><blockquote><p><strong>Visit us on LinkedIn:</strong> #CompoundDiscoverer #SmallMolecules #Software #Scripting node</p><p><strong>Zoe Julian </strong>is a Product Marketing Manager for Chromatography and Mass Spectrometry software at Thermo Fisher Scientific. With over 12 years' experience of working with chromatography and mass spectrometry techniques with a background in GC and GC-MS(/MS) organic environmental analysis, she has helped many laboratories and industries improve their workflows through a unique understanding of their challenges. Transitioning to a focus on Chromeleon CDS she has shown customers how software solutions can improve their productivity and support their day-to-day operations.</p></blockquote>

Take Control of Your Data: An Introduction to the Scripting Node in Compound Discoverer Software

Software

Article

Product

Events

Webinars

Application

Academy

Video

Poster

Scientists

Plastics

Environment

Food

Water

Health

Presentation

Scientific article

Interview

Toxicology

Popularization

Science and research

Covid-19

Career

Laboratories

Various

Zaměření

Type of News

Focus

A unique company dedicated to serving science helping our customers drive productivity and accelerate results. Through our premier brands – Thermo Scientific, Applied Biosystems, Invitrogen, Fisher Scientific and Unity Lab Services.

Thermo Fisher Scientific

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

LabRulez

Pittcon 2026

36th MassSpec Forum Vienna 2026

US HUPO 2026

The science of next-gen ingredients: fermentation, formulation and function

The Data Driven Plant; How AI Transforms Chemical Manufacturing

Process Raman: A Reliable and Versatile Tool For Downstream Process Monitoring and Control For mAB Production