🎤 Presenter: Christopher Freye (Los Alamos National Laboratory)💾 <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/O_1_Freye_10783a9cf3.pdf">PDF presentation</a><h3>Abstract</h3>Two-dimensional gas chromatography (<a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?instrumentationItems=2">GC×GC</a>) when coupled with mass spectrometry (MS) especially high-resolution mass spectrometry (HRMS) provides the ideal technique to discover minute chemical changes. However, GC×GC analyses result in extremely large datasets (GBs of information) wherein the statistically significant chemical changes are buried within the background chemical matrix. To combat these issues, many chemometric techniques have been developed or applied. Recently we introduced a new chemometric technique for GC-MS termed alteration analysis (ALA) and two-dimensional correlation (2DCOR) which can be used to discover statistically significant chemical changes across a series of chromatograms and understand the relationship between the statistically relevant changes. ALA generates three sets of information, the basic alteration map (BAM) which is the magnitude of the change, the synchronous alteration map (SAM) which describes the linear change, and the asynchronous alteration map (AAM) which describes the non-linear change. 2DCOR can then be used to understand the relationship between the chemical changes but 2DCOR can also resolve the sequence of the changes. A workflow for GC×GC-MS will be demonstrated. Special attention will be given to what differentiates the GC×GC work flow from GC for both the ALA and 2DCOR.<h3>Video Transcription</h3>The presentation focuses on how advanced mathematical and chemometric methods can be used to extract meaningful information from highly complex chromatographic data, especially in multidimensional chromatography coupled with mass spectrometry (GC×GC-MS, LC-MS).<h4>Why traditional data analysis falls short</h4>Modern multidimensional chromatography generates extremely large datasets, often containing billions of data points. Visual inspection, peak tables, or classical identification-based workflows are impractical—especially when:<ul><li>Samples are highly complex (e.g. petroleum, metabolomics, high explosives)</li><li>Most compounds are unknown unknowns</li><li>The key question is not what the compounds are, but whether samples differ and how</li></ul>Program managers and decision-makers are primarily interested in detecting statistically significant changes, not exhaustive compound identification.<h4>Introduction of Alteration Analysis (ALA)</h4>To address subtle, trend-based changes across series of chromatograms, the speaker introduces Alteration Analysis (ALA), a chemometric approach adapted from spectroscopy and applied to chromatography.ALA quantitatively evaluates how individual data points change across multiple samples, allowing detection of:<ul><li>Extremely subtle trends</li><li>Overlapping peaks</li><li>Changes hidden in noise or baseline interference</li></ul>Key ALA outputs include:<ul><li>BAM (Basic Alteration Map): magnitude of change</li><li>SAM (Systematic Alteration Map): linear changes</li><li>AM (Alteration Map): nonlinear changes</li></ul>Even changes as small as 1% per sample can be detected reliably, including peaks that are heavily overlapped.<h4>Beyond detection: understanding relationships with 2D Correlation</h4>Once statistically significant changes are identified, two-dimensional correlation analysis (2D-COR) is used to understand relationships between changing compounds, including:<ul><li>Whether compounds are correlated or anti-correlated</li><li>The sequence of changes over time (which changes happen first)</li></ul>This is especially critical for degradation and aging studies, where intermediate species may appear and disappear before the final state—information that traditional methods like Fisher ratio or PCA often miss.<h4>Solving GC×GC challenges with tiling</h4>GC×GC data introduces additional challenges due to:<ul><li>Peak misalignment</li><li>Exponential data growth during correlation calculations</li></ul>The presenter explains how tile-based approaches reduce data dimensionality, overcome alignment issues, and make ALA and 2D correlation computationally feasible—even for massive GC×GC-MS datasets.<h4>Real-world application: explosive aging studies</h4>The methodology was applied to aging and decomposition of high explosives, where:<ul><li>Over 250 chemical changes were identified</li><li>Many intermediate species would have been missed using traditional comparisons</li><li>ALA combined with 2D correlation enabled reconstruction of degradation pathways</li><li>The most significant change was not necessarily the first change, a critical insight for risk assessment and stability studies</li></ul><h4>Key takeaway</h4>By combining Alteration Analysis and 2D correlation, the approach:<ul><li>Detects statistically guaranteed chemical changes</li><li>Handles subtle, overlapped, and noisy signals</li><li>Determines magnitude, type, interrelationships, and order of changes</li><li>Shifts chromatographic data analysis from identification-driven to decision-driven</li></ul>This math-driven workflow enables faster, more reliable interpretation of complex chromatographic datasets and provides actionable insights for applications such as explosive aging, pharmaceutical degradation, and complex mixture analysis.<blockquote>This text has been automatically transcribed from a video presentation using AI technology. It may contain inaccuracies and is not guaranteed to be 100% correct.</blockquote>

Discovery analysis for GCxGC trends using alteration and 2D correlation (Chris Freye, MDCW 2026)

Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 9th February 2026? Check out new documents from the field of the gas phase, especially GC and GC/MS techniques!<blockquote>👉 <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library">SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT GCMS AND RELATED TECHNIQUES</a></blockquote><blockquote>👉 Need info about different analytical techniques? Peek into <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library">LabRulezLCMS</a> or <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library">LabRulezICPMS</a> libraries.</blockquote>This week we bring you technical note by Agilent Technologies, presentation by MDCW / University of Copenhagen and application notes by Shimadzu and Thermo Fisher Scientific!<h3>1. Agilent Technologies: What Causes Spots on <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?instrumentationItems=19&amp;manufacturerItems=1&amp;search=PLOT">PLOT Columns</a>? Will It Affect the Performance of the Column?</h3><ul><li>Technical note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/te_what_causes_spots_plot_columns_affecting_performance_5994_8775en_agilent_3b7180512a.pdf">Full PDF for download</a></li></ul>Spots on porous layer open tubular (PLOT) columns are caused by small voids in the stationary phase coating inside the tube. These spots are areas where there is an uneven coating or lack of phase. It is normal to find some voids in the phase coating of PLOT columns. The stationary phase in PLOT columns is an opaque, solid, and porous material. In many Agilent PLOT columns such as the GS-Alumina phases, molecular sieves, porous polymers (Q and U), and the GS-OxyPLOT, the stationary phase is visible as a white powder. For many PLOT columns, the stationary phase fill solution is a viscous suspension of particles that are less than 10 microns in diameter. The phase is coated using a dynamic process in which a plug of fill solution is pushed through the tubing, and the plug’s speed and viscosity determines the thickness of the stationary phase layer. Once the PLOT’s stationary phase is deposited, it is held in place by electrostatic charge, chemical interactions between particles, and/or binding agents. In wall‑coated open tubular (WCOT) columns, stationary phases such as polysiloxanes or polyethylene glycols are immobilized by chemical bonding to the glass surface and cross-linking between polymer strands. Because this type of bonding and cross‑linking is not possible with PLOT phases, the result is a stationary phase layer that is both fundamentally different and inherently less stable in PLOT columns than in WCOT&nbsp;columns.<h3>2. MDCW / University of Copenhagen: One-shot tensor decomposition of full-scale GC×GC-VUV datasets for resolving petrochemical groups</h3><ul><li>Presentation</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/O_17_Schneide_67c8ff7866.pdf">Full PDF for download</a></li></ul>The presentation introduces a novel all-samples-at-once, shift-invariant tri-linear tensor decomposition approach for the analysis of full-scale <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?search=GC%C3%97GC-VUV">GC×GC-VUV</a> datasets, aimed at resolving and quantifying petrochemical groups. Traditional template-based or pixel-based methods struggle with retention-time shifts and co-eluting compounds, often requiring manual intervention and prior chemical knowledge. The proposed approach leverages the intrinsic low-rank structure of GC×GC-VUV data to enable robust, automated group-level analysis across multiple samples simultaneously.At the core of the method is a shift-invariant tri-linear model, conceptually related to PARAFAC and multivariate curve resolution, but extended using frequency-domain (FFT-based) modeling to explicitly account for chromatographic peak shifts. By decomposing the entire dataset in one step, the model provides accurate estimates of peak landscapes, VUV spectra, and relative peak areas, while remaining agnostic to retention-time variability. Importantly, the approach requires only a small number of tunable parameters, making it practical for routine use.The method was demonstrated on a case study involving 14 petrochemical gas-oil samples, including straight-run, hydrotreated, hydroconverted, coker, and light cycle oils. Extracted VUV spectra showed excellent agreement with reference spectra from a VUV spectral database, enabling confident assignment of components to chemical groups such as saturates, olefins, and mono- to poly-aromatics. Quantitative results exhibited high repeatability (RSD typically 3–9%) and strong correlation with established template-based reference methods.Overall, the work demonstrates that one-shot, shift-invariant tensor decomposition provides a powerful and scalable alternative to conventional GC×GC data-analysis strategies. By combining chemical interpretability, robustness to chromatographic shifts, and strong quantitative performance, the approach opens new opportunities for automated, high-confidence group-level analysis of complex petrochemical samples and beyond.<h3>3. Shimadzu: Py-Screener Ver. 3: Simultaneously Test for Substances Regulated Under RoHS, TSCA, and POPs</h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_01_00949_en_4754e50164.pdf">Full PDF for download</a></li></ul><h5>User Benefits</h5><ul><li>In just one analysis, <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=3&amp;search=Py-Screener">Py-Screener</a> Ver. 3 can determine levels of phthalate esters, brominated flame retardants (PBBs, PBDEs), PIP (3:1), UV-328, dechlorane plus (DP), short-chain chlorinated paraffins (SCCPs), and medium-chain chlorinated paraffins (MCCPs).&nbsp;</li><li>It can also test for SCCPs and MCCPs by electron ionization (EI) instead of negative chemical ionization (NCI).&nbsp;</li><li>PIP (3:1), UV-328, DP, and SCCPs and MCCPs can be screened without the need for corresponding reference materials.</li></ul>Countries and regulatory bodies worldwide are introducing increasingly stringent regulations on the chemical substances used in electronic devices and industrial products. The RoHS Directive and REACH regulations in the EU, the Toxic Substances Control Act (TSCA) in the USA, and the Stockholm Convention on Persistent Organic Pollutants (POPs) are also targeting an increasingly broad range of substances. Therefore, manufacturers are required to accurately identify regulated substances in their products and comply with each regulation. While Py-Screener Ver. 2 can screen for seven phthalate esters and brominated flame retardants, including substances regulated under the RoHS Directive, version 3 can also screen for PIP (3:1), which is regulated under the TSCA, as well as UV328, DP, and SCCPs and MCCPs , which are regulated under the Stockholm Convention on POPs. A list of supported substances isshown in Table 1. This article introduces the simultaneous analysis of multiple regulated substances and a case study of testing specific regulated substances in samples, using Py-Screener Ver. 3.<h4>Analysis Process</h4>Py-Screener Ver. 3 can determine levels of phthalate esters and brominated flame retardants contained in products in accordance with the international analytical standards IEC62321-8 and IEC62321-3-3. It can also test for specific regulated substances (Table 1) under the same conditions and in the same analysis. In this test, background intensity and instrument sensitivity (S/N) were verified before analyzing samples. These parameters are prescribed by IEC62321-8 to ensure the accuracy of the methods used. Background intensity and instrument sensitivity were determined using a reference material (PN: 225-31003- 91) *1 that consisted of a plastic sheet that was spiked with seven phthalate esters. The results met the criteria for both parameters.The testing workflow is shown in Fig. 1. Before testing samples, calibration curves were prepared by analyzing the 1000 mg/kg phthalate ester reference material and polypropylene spiked with brominated flame retardants (ERM-EC591). A hole puncher was used to punch out two discs at a time of the phthalate ester reference material, and a cutter was used to obtain pieces of the other materials. Each material was weighed in a sample cup for analysis. During the analysis of samples, phthalate esters and some of the regulated brominated flame retardants were quantitated using a one-point calibration curve. The remaining brominated flame retardants and specific regulated substances were quantitated using the correction factor database*2 that is included with Py-Screener Ver. 3.<h4>Conclusion</h4>Py-Screener Ver. 3 successfully determined in samples the concentrations of the regulated substances PIP (3:1), UV-328, DP, and SCCPs and MCCPs. Normally, SCCP and MCCP levels are tested using NCI, but Py-Screener Ver. 3 uses EI. This enables it to test for not only SCCPs and MCCPs but also phthalate esters, brominated flame retardants, and other regulated substances in just one analysis. In addition, by using the relative correction factors linked to DEHP in the phthalate ester reference material, the levels of these regulated substances were determined without the need for the corresponding reference materials. Py-Screener Ver. 3 can also create a screening program that addresses substance restrictions under the RoHS Directive, the US TSCA, and the POPs Convention.<h3>4. Thermo Fisher Scientific: Improving low carbon steel production in specialty steel processes</h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/prima_pro_process_mass_spectrometer_an1626_7fc840235f.pdf">Full PDF for download</a></li></ul>World crude steel production reached 1,691 million tonnes in 2017, up by 5.3% compared to 2016.1 While much of this capacity is still produced in primary steel processes such as basic oxygen furnaces and electric arc furnaces, the need for refined steel with greater durability and resistance to heat and corrosion has led to the increased use of vacuum degassing processes, such as VOD and RH, in secondary steel production. These processes are able to achieve ultra-low levels of residual carbon, while at the same time retaining desired levels of other alloy materials. If these processes are to achieve the required level of steel product quality, they need fast, continuous gas analysis of the furnace exhaust gas. Without accurate information on the composition of the gas leaving the furnace, any variations in the decarburization process are only detected after the event, resulting in the production of out-of-specification steel.<h4>Advantages of mass spectrometry&nbsp;</h4>Traditional Non-Dispersive Infra-Red (NDIR) analyzers are used in many conventional steelmaking processes to measure CO and CO2 , but they can only sample at atmospheric pressure. In vacuum steelmaking the process pressure changes dramatically, typically from atmospheric pressure down to less than 1 mbar, over the 20-30 minutes of the melt. So NDIR analyzers have to sample some distance downstream from the process. Analytical data is updated several minutes after the gas leaves the melt and the control system is forced to operate on historic rather than real-time data.&nbsp;Paramagnetic analyzers can be used to measure O2 , while thermal conductivity analyzers can be used to measure H2 . These analyzers also suffer from slow response, while the need to operate three different types of analyzers adds to the plant maintenance burden. Moreover, the three analyzers cannot analyze inert gases, so N2 is calculated by difference, a result that suffers from the sum of the errors of the three analytical techniques.&nbsp;Mass spectrometry operates at high vacuum so it is ideal for monitoring vacuum processes. It is also able to monitor all seven components in Table 1 in seconds rather than minutes, ensuring the plant control model is frequently updated with accurate compositional data.<h4>Precision of analysis&nbsp;</h4>At the heart of the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=2&amp;search=Prima+PRO+Mass+Spectrometer">Thermo Scientific™ Prima PRO Mass Spectrometer</a> (MS) is a magnetic sector analyzer which offers unrivalled precision and accuracy compared with other mass spectrometers. Thermo Fisher Scientific manufactures both quadrupole and magnetic sector mass spectrometers; over thirty years of industrial experience have shown the magnetic sector based analyzer offers the best performance for industrial on-line gas analysis.&nbsp;Key advantages of magnetic sector analyzers include improved precision, accuracy, long intervals between calibrations, and resistance to contamination. Typically, analytical precision is between 2 and 10 times better than a quadrupole analyzer, depending on the gases analyzed and complexity of the mixture.&nbsp;A unique feature of the Prima PRO magnet is that it is laminated. Its analysis times are similar to a quadrupole analyzer, offering the unique combination of rapid analysis and high stability. This allows the rapid and extremely stable analysis of an unlimited number of user-defined gases. The scanning magnetic sector is controlled with 24-bit precision using a magnetic flux measuring device for extremely stable mass alignment.&nbsp;The ion source is an enclosed type for high sensitivity, minimum background interference, and maximum contamination resistance. This is a high-energy (1000 eV) analyzer that offers extremely rugged performance in the presence of gases and vapors that have the potential for contaminating the analyzer. Typical performance specifications for the Prima PRO MS are shown in Table 1. Analytical performance is demonstrated by analyzing the calibration bottle over 1 hour following calibration, with an analysis time of just 6 seconds. Standard deviations measured on the calibration cylinder will be equal to or better than the stated values.

News from LabRulezGCMS Library - Week 07, 2026

Although modern agriculture needs to be based on accurate real-time data on soil, plant, and environmental conditions, affordable, sufficiently sensitive, and robust monitoring devices for this purpose are currently missing. According to scientists, low-cost sensors based on new smart materials and printing technologies offer a suitable solution. The results of multidisciplinary research thus far and proposals for the development of these devices have been presented by researchers from Czechia, Great Britain, Spain, and the USA in a review article in the prestigious journal <a target="_blank" rel="noopener noreferrer" href="https://www.nature.com/articles/s41467-026-68778-6#Abs1">Nature Communications</a>.“Sensor technologies for monitoring plant health are still in their infancy. Only simple sensors capable of monitoring basic parameters such as pH, soil moisture, or temperature are commonly available on the market. However, if farmers are to face current challenges, including climate change, and ensure sufficient food for humanity, they need much more effective tools that will enable them to monitor, for example, various pathogens, including bacteria and fungi. In our opinion, a suitable solution is a combination of new smart materials and printing for the production of inexpensive, durable, and scalable materials,” said the article’s first author, David Panáček from CATRIN, who worked on the study during his internship at Imperial College London.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/CATRIN_Soucasne_senzory_nestaci_Vedci_navrhuji_novou_cestu_ke_sledovani_zdravi_rostlin_b4014952a3.jpg" alt="CATRIN: David Panáček" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_CATRIN_Soucasne_senzory_nestaci_Vedci_navrhuji_novou_cestu_ke_sledovani_zdravi_rostlin_b4014952a3.jpg 208w," sizes="100vw" width="1536" height="1152">Sensors for monitoring plant health, for example, lag behind similar devices used in human medicine. According to the authors, advances in materials science, which will enable the development of scalable sensor technologies, play a key role in this potential shift. “Printing techniques, including inkjet printing, screen printing, aerosol printing, 3D printing, and direct laser writing, offer flexible ways to produce flexible sensors, large-area sensors, and sensors integrated directly into plants. The review article summarizes recent advances in printable low-dimensional materials for agricultural sensors, analyzes their physico-chemical properties in relation to sensor performance, and discusses key challenges and future opportunities requiring interdisciplinary integration,” said one of the corresponding authors, Michal Otyepka.The research brought together materials scientists, chemists, biologists, sensing experts, and printing technology specialists. Materials research and the use of graphene-based smart materials were led by scientists from CATRIN at Palacký University and VŠB-Technical University of Ostrava. Plant biologists from CATRIN contributed their knowledge of plant development, their responses to stress conditions, and the monitoring of their properties. Researchers from Imperial College London took care of the electronics, while representatives from<a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/companies/36"> CEITEC – VUT</a> focused on printing technologies. The team also included leading experts in sensing from the Catalan Institute of Nanoscience and Nanotechnology in Barcelona, and Joseph Wang of the University of California San Diego, the “father of sensing and electrochemistry,” also contributed his extensive knowledge.“This is a groundbreaking study on this topic, which has managed to attract some truly big names in their respective fields. Last but not least, the study demonstrates that interdisciplinarity at CATRIN gives rise to completely new and promising research topics, such as plant sensing and its use for studying plant-environment interactions and smart agriculture,” added another corresponding author, Nuria De Diego.

Current sensors are not good enough. Scientists propose a new way to monitor plant health

Article

Application

Video

Presentation

Scientific article

Science and research

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

The Multidimensional Chromatography Workshop

The Czech Advanced Technology and Research Institute (CATRIN) at Palacký University is a cutting-edge scientific hub dedicated to advancing research in the fields of nanotechnology, biotechnology, and biomedicine. At its core, CATRIN boasts outstanding scientific teams, featuring international researchers. We emphasize interdisciplinarity, foster global collaborations, and work to translate our research findings into practical applications.

CATRIN

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DataApex Clarity Offline Chromatography Software

Clarity Offline allows users to import previously acquired data and to evaluate and prepare methods in regulated environment.

Clarity Offline allows users to import previously acquired data and to evaluate and prepare methods. This version cannot acquire data, but it can share data or even directly access (through LAN) projects of the <a href="https://lcms.labrulez.com/products/999">Clarity</a> and Clarity Lite software. With Clarity Offline users are able to work with acquired data on additional computers in the lab or at home. The software works with the same files and provides the same outputs (printing and exporting) as Clarity and Clarity Lite.
Clarity Offline is intended for use as additional software that supplements Clarity and Clarity Lite. It can also be used to evaluate data from other manufacturers&#39; CDS.
<blockquote>
Ask for <a href="https://www.dataapex.com/product/clarity-demo">Clarity Demo version</a> which allows you to get your hands on software before purchase
</blockquote>
<h3>Main features</h3>
<ul>
<li>21 CFR Part 11 compliance: Clarity Offline contains all functions (Electronic Signatures, User Accounts, Audit Trail, etc.) for compliance with the 21 CFR Part 11 directive of the FDA. Clarity Offline can be used for evaluation in regulated environments.
</li>
<li>Networked Solution: Clarity Offline can access files of Clarity and Clarity Lite installed on networked computers. This enables evaluation of chromatograms, development of new methods, and printing reports on additional computers in the laboratory.
</li>
<li>Education: An additional field of use is in education. Students can process chromatograms that have been acquired from Clarity connected to a chromatograph using their Clarity Offline license. Thus they do not need a Clarity full license just for data evaluation.
</li>
<li>Data processing and evaluation from other chromatography software: Clarity Offline allows the import of data from other chromatography software using text or AIA import function. This allows the user to process and evaluate chromatograms acquired by other chromatography software.
</li>
<li>Offsite computer: Clarity Offline can be installed on any Windows computer, giving you anytime access to your chromatographic data (USB hardware key is required).
</li>
<li>Language Localizations available: Useful for non-English speakers. At the moment, there are French, German, Russian, Spanish, and Chinese localizations available in a single installation package. Simply switch to your preferred language anytime.
</li>
</ul>
<a href="https://www.dataapex.com/controls">List of supported instruments</a>
<a href="https://www.dataapex.com/product/clarity-std-compatibility">Compatible Windows OS and Hardware</a>
<a href="https://www.dataapex.com/product/clarity-21cfr-compliance">Clarity 21 CFR Part 11 compliance</a>

DataApex SST - System Suitability Test Extension for Clarity

The SST extension serves to monitor the correct function of the chromatography system. The program compares up to 12 selected parameters (e.g., retention time, efficiency, asymmetry of peaks) calculated according to one of three pre-selected methods (USP, EP, JP).

<h3>The SST extension serves to monitor the correct function of the chromatography system.</h3>
The program compares up to 12 selected parameters (e.g., retention time, efficiency, asymmetry of peaks) calculated according to one of three pre-selected methods (USP, EP, JP). These calculated values are either compared to the user&#39;s set limit values for each chromatogram separately or together for the selected series. Deviation of any parameter from the permissible limits is immediately reported and may lead to the termination of the sequence in progress. The SST Extension allows the user to monitor the parameters of individual substances and thus evaluate the reproducibility of the results of the entire chromatography system.
The SST extension is required when using the <a href="https://www.dataapex.com/product/validation-kit">Validation Kit</a>.
<h3>Main features</h3>
<ul>
<li>Measuring: Simultaneous data acquisition from up to four signals (detectors) attached to one chromatograph.
</li>
<li>Parameters: The program compares up to 12 selected parameters (e.g., retention time, efficiency, asymmetry of peaks) calculated according to one of three pre-selected methods (USP, EP, JP).
</li>
<li>Limit values: These calculated values are compared to user set limit values, either for each chromatogram separately or together for the selected series. Deviation of a certain parameter from the permissible limits is immediately reported and may lead to the termination of the sequence in progress.
</li>
<li>Versatility: Even though validation primarily focuses on testing system reliability, it can also be used in many other ways. Validation can be run during measurements, or additionally, using batch processing. Validated data can be automatically saved to a database file for further processing.
</li>
<li>Enhanced sequencing: In connection with a sequence, the SST module can even pause a sequence when a specified value has been exceeded or to perform predefined functions.
</li>
</ul>
<a href="https://gcms.labrulez.com/products/999">Clarity</a> Chromatography Software required

DataApex MS - Mass Spectrometry Extension for Clarity

The Clarity MS Extension is a tool that is used for processing data that has been acquired from selected Mass Spectrometry detectors. Spectral data, together with chromatograms, add a third dimension to analytical data analysis.

<h3>Clarity Extension for processing data that has been acquired from selected Mass Spectrometry detectors</h3>
The Clarity MS Extension is a tool that is used for processing data that has been acquired from selected Mass Spectrometry detectors. Spectral data, together with chromatograms, add a third dimension to analytical data analysis.
The MS Extension expands the capability of <a href="https://lcms.labrulez.com/products/999">Clarity</a> and <a href="https://lcms.labrulez.com/products/1000">Clarity Offline</a> Chromatography software by providing interactive spectral analysis, peak purity analysis, and compound identification that is based on a spectral <a href="https://gcms.labrulez.com/products?category=249">library</a> search. The extension is prepared to function with single quadrupole MS detectors and TOF MS detectors.
All data is saved in a single file; a chromatogram at any m/z value or even only a spectrum can simply be recalled for review after an analysis. MS spectra, acquired using an MS detector, may be interactively selected from a chromatogram signal for visual inspection and comparison. The spectra may also be used for peak purity determinations and component identification through spectral <a href="https://lcms.labrulez.com/products?category=285">libraries</a>.
It is possible to import MS data in AIA (cdf), mzXML, MzML, and mzData formats.
Control modules for selected detectors (see <a href="https://www.dataapex.com/controls">list of control modules</a>) are available in Clarity. Additional control modules for MS detectors can be developed upon request.

DataApex NGA - Natural Gas Analysis Extension for Clarity

NGA Extension is a software module for Natural Gas and Liquefied Petroleum Gas Data Processing. You no longer need an external tool for gas properties calculations since the Clarity contains the complete workflow.

<h3>Extension for Natural Gas and Liquefied Petroleum Gas Data Processing</h3>
NGA Extension is a software module for Natural Gas and Liquefied Petroleum Gas Data Processing. You no longer need an external tool for gas properties calculations since the <a href="https://gcms.labrulez.com/products/999">Clarity</a> contains the complete workflow of data acquisition, peak calibration, gas properties calculations based on supported norms and reporting. It is possible to perform summary calculations of gas properties from multiple signals and chromatograms.
<h3>Supported norms</h3>
<h4>Natural Gas</h4>
<ul>
<li>ISO 6976-95 Natural gas: Calculation of calorific values, density, relative density and Wobbe index from composition.
</li>
<li>ASTM D 3588-98: Standard Practice for Calculating Heat Value, Compressibility Factor, and Relative Density of Gaseous Fuels.
</li>
<li>GPA 2172-09: Calculation of Gross Heating Value, Relative Density and Compressibility Factor for Natural Gas Mixtures From Compositional Analysis.
</li>
</ul>
<h4>Liquefied Petroleum Gas</h4>
<ul>
<li>ASTM D 2421-02: Standard Practice for Interconversion of Analysis of C5 and Lighter Hydrocarbons to Gas-Volume, Liquid-Volume, or Weight Basis.
</li>
<li>ISO 8973-97 / EN589-04: Standards for calculation methods for density and vapor pressure in liquefied petroleum gases.
</li>
<li>ASTM D 2598-02: Standard Practice for Calculation of Certain Physical Properties of Liquefied Petroleum (LP) Gases from Compositional Analysis.
</li>
</ul>
<h3>Detailed list of calculated gas properties</h3>
<h4>ISO 6976-95</h4>
<ul>
<li>Compression Factor (for real gas only)</li>
<li>Mean Molecular Weight</li>
<li>Relative Density</li>
<li>Density</li>
<li>Superior Calorific Value</li>
<li>Inferior Calorific Value</li>
<li>Wobbe Index</li>
</ul>
<h4>ASTM D 3588-98 and GPA 2172-09</h4>
<ul>
<li>Molar Mass</li>
<li>Molar Mass Ratio</li>
<li>Compressibility Factor</li>
<li>Relative Density</li>
<li>Ideal Heating Value (incl.calculations in BTU - British Thermal Units)</li>
<li>Real Heating Value (incl.calculations in BTU - British Thermal Units)</li>
</ul>
<h4>ASTM D 2421-02 and ASTM D 2598-02</h4>
<ul>
<li>Vapor Pressure</li>
<li>Relative Density</li>
<li>Motor Octane Number</li>
</ul>
<h4>ISO 8973-97 and EN589-04</h4>
<ul>
<li>Absolute Vapour Pressure (for Molar and Mass Percent only)</li>
<li>Gauge Vapour Pressure (for Molar and Mass Percent only)</li>
<li>Octane Number</li>
</ul>

DataApex Clarity DHA (Detailed Hydrocarbon Analysis) Extension

The DHA Extension is a software module for DHA calculations and reporting based on supported standards.

<div><div id=""><div><div><div><div>Extension for Detailed Hydrocarbon Analysis. It allows the determination of individual components in spark ignition engine fuels.</div></div></div></div></div></div><div><div id=""><div><div><div><div><div>DHA Extension brings you the ability to calculate the properties of the samples directly in the chromatography software with the complete workflow of data acquisition, peak calibration, DHA calculations based on supported norms and reporting. These methods are often referred to as PONA, PIONA, O-PONA, etc.Calculations in the DHA Extension currently support the ASTM D-6730 standard and methods developed by Dani Instruments SA.</div></div></div></div></div></div></div><img style="aspect-ratio:1151/879;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Data_Apex_Data_Apex_Clarity_DHA_Detailed_Hydrocarbon_Analysis_Extension_2_edfc9ba1f3.jpg" alt="DataApex Clarity DHA (Detailed Hydrocarbon Analysis) Extension" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Data_Apex_Data_Apex_Clarity_DHA_Detailed_Hydrocarbon_Analysis_Extension_2_edfc9ba1f3.jpg 204w," sizes="100vw" width="1151" height="879">You can create an additional custom method based on your own laboratory condititions or we can implement a standard method as part of the DHA extension at your request.If you request to implement another norm in the DHA Extension, please contact us at <a href="mailto:support@dataapex.com">support@dataapex.com</a>.The DHA Extension is optional and it can only be used together with <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/999">Clarity</a>.Note that for more complex DHA calculations, Clarity DHA Extension should be complemented by specialized software (e.g. Dragon II DHA© - see the <a target="_blank" rel="noopener noreferrer" href="https://www.dataapex.com/downloads/26175/view">D151 datasheet</a> for more details).The DHA Extension is an optional fully integrated addition to <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/999">Clarity software</a>. It can be ordered as part of a new installation or as an extension to an existing one. There are two variants to this extension:<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Data_Apex_Data_Apex_Clarity_DHA_Detailed_Hydrocarbon_Analysis_Extension_bc1e53cf67.jpg" alt="DataApex Clarity DHA (Detailed Hydrocarbon Analysis) Extension" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Data_Apex_Data_Apex_Clarity_DHA_Detailed_Hydrocarbon_Analysis_Extension_bc1e53cf67.jpg 211w," sizes="100vw" width="1223" height="906"><h5>p/n A33</h5><ul><li>includes general ASTM-D6730 standard method and the possibility to create custom method.</li></ul><h5>p/n A331</h5><ul><li>includes additional methods developed by DANI Instruments S.p.A</li></ul><h3 data-start="49" data-end="78">Norms specification</h3><h4 data-start="80" data-end="102">ASTM D-6730</h4><ul data-start="103" data-end="302"><li data-start="103" data-end="127">Included in p/n A33.</li><li data-start="128" data-end="302">Standard Test Method for Determination of Individual Components in Spark Ignition Engine Fuels by 100-Metre Capillary (with Precolumn) High-Resolution Gas Chromatography.</li></ul><h4 data-start="304" data-end="328">Custom Method</h4><ul data-start="329" data-end="441"><li data-start="329" data-end="353">Included in p/n A33.</li><li data-start="354" data-end="441">Allows you to create a custom method which meets the conditions in your laboratory.</li></ul><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Data_Apex_Data_Apex_Clarity_DHA_Detailed_Hydrocarbon_Analysis_Extension_3_f5e659a432.jpg" alt="DataApex Clarity DHA (Detailed Hydrocarbon Analysis) Extension" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Data_Apex_Data_Apex_Clarity_DHA_Detailed_Hydrocarbon_Analysis_Extension_3_f5e659a432.jpg 245w," sizes="100vw" width="1233" height="756"><h4>ASTM D-6730 by DANI</h4><ul data-start="478" data-end="578"><li data-start="478" data-end="535">Method by Dani Instruments SA with cryogenic cooling.</li><li data-start="536" data-end="578">Available only at Dani Instruments SA.</li></ul><h4 data-start="580" data-end="619">ASTM D 2421-02 and D 2598-02</h4><ul data-start="620" data-end="720"><li data-start="620" data-end="677">Method by Dani Instruments SA with cryogenic cooling.</li><li data-start="678" data-end="720">Available only at Dani Instruments SA.</li></ul><h4>Extension specification</h4><ul data-start="761" data-end="911"><li data-start="761" data-end="782">Part No.: A33</li><li data-start="783" data-end="911">Related products:<ul data-start="811" data-end="911"><li data-start="811" data-end="832"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/999">Clarity</a> (p/n C50)</li><li data-start="835" data-end="864"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/1000">Clarity Offline</a> (p/n C59)</li><li data-start="867" data-end="911">GC or AS Control module (p/n A23 or A26)</li></ul></li></ul><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Data_Apex_Clarity_DHA_Detailed_Hydrocarbon_Analysis_Extension_2_d15379bcdf.jpg" alt="DataApex Clarity DHA - Detailed Hydrocarbon Analysis Extension" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Data_Apex_Clarity_DHA_Detailed_Hydrocarbon_Analysis_Extension_2_d15379bcdf.jpg 245w," sizes="100vw" width="1995" height="1182">

DataApex Clarity Chromatography Software

Clarity is a chromatography data software for data acquisition, processing, and instrument control in regulated environment. Clarity is a flexible solution for devices from different vendors, supporting different applications.

Optional control modules provide integrated control of selected instruments such as GCs, LCs, pumps, detectors, autosamplers, etc. Extensions provide functions for specific separation techniques or calculations such as PDA, GPC analysis, Mass spectrometry, or SST. Clarity can run in English, French, German, Russian, Spanish, and Chinese language. Support technicians and developers are close to their users and ready to provide extensive Support from DataApex.
<blockquote>
Ask for <a href="https://www.dataapex.com/product/clarity-demo">Clarity Demo version</a> which allows you to get your hands on software before purchase
</blockquote>
<h3>Main features</h3>
<ul>
<li>Measuring: Simultaneous data acquisition from up to four independent chromatographs, each chromatograph can acquire data from up to 32 detectors.
</li>
<li>Integration: There is an extensive possibility to modify chromatograms. The chromatogram can be changed by entering global parameters or interactively through direct graphic modification of the baseline.
</li>
<li>Overlay: Simultaneously displays a virtually unlimited number of chromatograms and their mathematical modification; for example, mutual deductions or derivations of any order.
</li>
<li>Calibration: Internal and external standard calculation methods, calibration of groups of peaks, and reference peaks method for better identification.
</li>
<li>Wide range of supported instruments: Control modules in Clarity allow users to control various instruments in their lab. See our growing <a href="https://www.dataapex.com/controls">List of supported instruments</a>.
</li>
<li>Extensions completing your workflow: Clarity Extensions integrates your workflow into one application. GPC calculations, PDA data processing, gas or detailed hydrocarbon analyses according to selected norms, and much more.
</li>
<li>Automated measuring support: Sequence tables for any set of samples with or without an autosampler.
</li>
<li>Postrun: Automatically displays, prints, exports, and starts other programs after the completion of a measurement.
</li>
<li>Summary result tables: Displays and prints selected results from all simultaneously displayed chromatograms.
</li>
<li>User settings: User selects parameters for peak display and the specification for axes, including color from an extensive array of color settings. Text labels and lines, either as part of the area or anchored to a chromatogram, may also be inserted.
</li>
<li>Export: Optional exportation of all results, with or without the chromatogram, in various formats, into a file or clipboard.
</li>
<li>Import: Imports chromatograms or mathematical curves, which have been saved in text or AIA formats, from other programs.
</li>
<li>LIMS: Clarity offers connectivity with LIMS, both for sample submission and result output. This can be done via convenient ASCII transfers.
</li>
<li>Method and calibration history: Each chromatogram can easily be displayed under the same conditions as when it was printed, exported, or saved.
</li>
<li>Column performance: Calculations of peaks in terms of symmetry, efficiency, resolution; all by several methods (tangent, moments, etc.).
</li>
<li>Batch: Automatically batch processes, displays, exports, or prints any number of chromatograms.
</li>
<li>User calculations: Users can define custom calculations in the Result and Summary tables. Using the integrated editor, you can create your own columns from original columns and individual mathematical functions.
</li>
<li>User accounts: Sets up access rights and passwords (including their parameters, e.g., minimum length, validity, etc.). Each user can define his or her own appearance of the software.
</li>
<li>Audit trail: Records selected events and operations into a special file. Records selected operations directly into a chromatogram.
</li>
<li>Electronic signature: Each chromatogram can be signed electronically. Signature selection is based on the username or the signature certificate.
</li>
<li>Networked Solution: Clarity chromatography software files can be accessed from networked computers using Clarity Offline software. This enables the offline evaluation of chromatograms, development of new methods, and printing reports. See the <a href="https://gcms.labrulez.com/products/1000">Clarity Offline</a> for more details.
</li>
<li>Language Localizations available: Useful for non-English speakers. At the moment, there are French, German, Russian, Spanish, and Chinese localizations available in a single installation package. Simply switch to your preferred language anytime.
</li>
<li>Competitive approach: The chromatography market offers many specialized HPLC data systems or GC data systems; these are often provided with the purchased instrument. It is usually complicated to integrate such software into the workflow of the laboratory since they do not enable direct control of additional instruments. Compared to other small-scale solutions, Clarity offers a wide range of directly controlled instruments as well as optional Extensions for specific separation techniques. On the other hand, complex solutions with a wide scope of features and scalable design are quite expensive, which is a limiting factor for many customers. Another drawback of the large solutions is their complexity which imposes high demands on users. Compared to this, Clarity represents a scalable medium-ranged solution with a steep learning curve and competitive prices.
</li>
</ul>
<h3>Clarity configurations examples</h3>
<h4>One chromatograph with two detectors</h4>
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Data_Apex_Clarity_Chromatograficky_Software_Clarity_configurations_examples_One_chromatograph_with_two_detectors_ae482b83b8/DataApex-Clarity-Chromatograficky-Software-Clarity-configurations-examples-One-chromatograph-with-two-detectors.jpg" alt="DataApex Clarity Chromatography Software: Clarity configurations examples - One chromatograph with two detectors.jpg"/>
<ul>
<li>The HPLC measures on two detectors. Clarity will acquire two separate signals sharing a common timebase (synchronized START/STOP). A resulting chromatogram will contain two signals.</li>
</ul>
<h4>Two chromatographs, one with multiple detectors</h4>
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Data_Apex_Clarity_Chromatograficky_Software_Clarity_configurations_examples_Two_chromatographs_one_with_multiple_detectors_b21dc07faf/DataApex-Clarity-Chromatograficky-Software-Clarity-configurations-examples-Two-chromatographs-one-with-multiple-detectors.jpg" alt="DataApex Clarity Chromatography Software: Clarity configurations examples - Two chromatographs, one with multiple detectors.jpg"/>
<ul>
<li>This example displays a configuration with two chromatography systems (GC + HPLC) where the HPLC system uses multiple detectors. All the detectors attached to the HPLC Instrument will share common timebase (synchronized START/STOP). The GC detector will be independent.</li>
</ul>
<h4>Two chromatographs, one digital control</h4>
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Data_Apex_Clarity_Chromatograficky_Software_Clarity_configurations_examples_Two_chromatographs_one_digital_control_1bf9cec334/DataApex-Clarity-Chromatograficky-Software-Clarity-configurations-examples-Two-chromatographs-one-digital-control.jpg" alt="DataApex Clarity Chromatography Software: Clarity configurations examples - Two chromatographs, one digital control.jpg"/> This example displays a configuration with two chromatography systems (GC + LC). The GC is connected and controlled via digital interface *, using a GC Control appropriate module.
<h4>Four chromatographs with autosampler each</h4>
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Data_Apex_Clarity_Chromatograficky_Software_Clarity_configurations_examples_Four_chromatographs_with_autosampler_each_945873d808/DataApex-Clarity-Chromatograficky-Software-Clarity-configurations-examples-Four-chromatographs-with-autosampler-each.jpg" alt="DataApex Clarity Chromatography Software: Clarity configurations examples - Four chromatographs with autosampler each.jpg"/>
<ul>
<li>This example displays a configuration with two chromatography systems (GC + LC). The GC is connected and controlled via digital interface *, using a GC Control appropriate module.</li>
</ul>
<a href="https://www.dataapex.com/controls">List of supported instruments</a>
<a href="https://www.dataapex.com/product/clarity-std-compatibility">Compatible Windows OS and Hardware</a>
<a href="https://www.dataapex.com/product/clarity-21cfr-compliance">Clarity 21 CFR Part 11 compliance</a>

Products from category Chromatography software focused on Software distributed by DataApex spol.s.o. - page 1

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