This study investigates the chemical transformations of Eugenia uniflora essential oil under thermal conditions simulating gas chromatography analysis. GC–MS and NMR revealed that sesquiterpenes of the germacrene type, such as furanodiene, undergo sigmatropic rearrangement to form elemene-type compounds, including curzerene.Thermal treatment confirmed the formation of rearrangement products, indicating that bioactive properties historically attributed to curzerene may instead originate from furanodiene. The findings highlight the importance of combining complementary analytical techniques, such as NMR, to avoid misinterpretation of essential oil composition and bioactivity markers.<blockquote><h4>The original article</h4><h4><a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c08966">Is Curzerene Responsible for the Bioactive Properties of Eugenia uniflora? A Possible Misinterpretation of Bioactive Markers</a></h4>Vinicius Monteiro Schaffka, Raphaela Pereira Guaringue, Larissa Kozan, André Luis Kerek, Cássia Gonçalves Magalhães, Andersson Barison, and Barbara Celânia Fiorin*ACS Omega 2025, 10, 48, 59425–59434<a target="_blank" rel="noopener noreferrer" href="https://doi.org/10.1021/acsomega.5c08966">https://doi.org/10.1021/acsomega.5c08966</a><h6>licensed under <a target="_blank" rel="noopener noreferrer" href="https://creativecommons.org/licenses/by/4.0/">CC-BY 4.0</a></h6></blockquote>Selected sections from the article follow. Formats and hyperlinks were adapted from the original.<div>Essential oils are a matrix of volatile and complex compounds characterized by strong odors and significant biological activity. In plants, they play a crucial role in defense against bacteria, viruses, and predators. <a href="javascript:void(0);">(1)</a> These biological properties support the extensive use of essential oils in the food, cosmetics, and pharmaceutical industries. <a href="javascript:void(0);">(1,2)</a> Eugenia uniflora L., commonly known as pitangueira, is a native Brazilian tree widely distributed across South America and is well-known for its bioactive essential oil. <a href="javascript:void(0);">(3)</a> Beyond the consumption of its fruits in natura or functional beverages, its leaves are used in infusions, decoctions, and tinctures to treat a variety of diseases, including diarrhea, stomach pain, worm infestations, fever, flu, hyperglycemia, hyperlipidemia, and hypertension. <a href="javascript:void(0);">(4,5)</a> Studies have shown that the composition of secondary metabolites in E. uniflora can vary depending on factors such as fruit color, ripening stage, <a href="javascript:void(0);">(6)</a> and seasonal influences. <a href="javascript:void(0);">(4,7−10)</a>The essential oil of E. uniflora is predominantly composed of sesquiterpenes, mainly germacrene-type, such as curzerene, germacrene B, germacrone, germacrene D, selina-1,3,7(11)-trien-8-one, and its oxide. Additionally, Elemene-type terpenes are also reported, including furanodiene, β-Elemene, and β-Elemenone. <a href="javascript:void(0);">(11−13)</a>However, those sesquiterpenes are well-documented for their thermal instability. When heat is applied, germacrene-type sesquiterpenes undergo a [3,3]-sigmatropic rearrangement, known as Cope rearrangement, converting into Elemene-type terpenes as presented in <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c08966#fig1">Figure 1</a>. <a href="javascript:void(0);">(14−16)</a> This reaction is widely utilized as a synthetic pathway to produce Elemenes from germacrene precursors. <a href="javascript:void(0);">(17,18)</a><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/ACS_Omega_2025_10_48_59425_59434_Figure_1_3_3_Sigmatropic_rearrangement_of_Germacrene_type_into_Elemene_type_250708e73c.jpg" alt="ACS Omega 2025, 10, 48, 59425–59434: Figure 1. [3,3]-Sigmatropic rearrangement of Germacrene-type into Elemene-type." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_ACS_Omega_2025_10_48_59425_59434_Figure_1_3_3_Sigmatropic_rearrangement_of_Germacrene_type_into_Elemene_type_250708e73c.jpg 245w," sizes="100vw" width="3000" height="984">Gas chromatography (GC) is the main technique for characterizing essential oils, often coupled with mass spectrometry (GC-MS) and the retention index determination is used in the identification of the compounds through comparison with databases. <a href="javascript:void(0);">(21)</a> During GC analysis, essential oils are subjected to multiple heating stages. Initially, the sample is exposed to a high inlet temperature, typically around 240 °C, to ensure complete volatilization. It then enters the oven, where the temperature follows a programmed ramp starting at 60 °C, increasing at 3 °C/min, and reaching up to 240 °C. Finally, the sample encounters the elevated temperatures of the mass spectrometry (MS) detector’s source (250 °C) and interface (280 °C). Even in isocratic methods, where the oven temperature remains constant throughout the analysis, the inlet, source, and interface temperatures are maintained at high levels. Although the sample passes through these stages briefly, the elevated temperatures can induce Cope rearrangements in the essential oil, leading to possible changes in its composition. <a href="javascript:void(0);">(22,23)</a>The accurate characterization of the chemical composition of essential oils is crucial for any study employing them as a biological or analytical matrix, as it supports the interpretation of bioactivity, chemotaxonomic classification, and quality control of samples with economic value added. There are many studies attributing relevant biological activities, classifying specimens, and identifying phenotypic and genetic variations based on the chemical composition of the essential oil of E. uniflora L., which is usually characterized by GC-MS. <a href="javascript:void(0);">(8,9,11,24)</a> As an example of the study carried out by de Jesus, found acute anti-inflammatory effect of a rich in curzerene essential oil. <a href="javascript:void(0);">(5)</a> Similarly, Pascoal, reported distinct essential oil composition patterns among E. uniflora varieties─yellow, red, and purple fruits─primarily driven by variations in β-Elemene and germacrene D content. <a href="javascript:void(0);">(7)</a> These findings highlight metabolic changes during fruit ripening and underscore the influence of genetic diversity among E. uniflora varieties. Such exhibitions are unsatisfactory, because they sustain all their evidence in the characterization of their essential oil only by GC-MS analysis, without considering the Cope rearrangements, a fact that may change the outcome of their research. In this context Nuclear Magnetic Resonance (NMR) spectroscopy is a good alternative for essential oil analysis, since is a robust not destructive technique and able to detect and quantify simultaneously a wide range of metabolites that exceed the concentration of about 5–10 μM. <a href="javascript:void(0);">(25)</a>In order to highlight analytical concerns about the uses of only GC-MS data to access chemical relevance of E. uniflora essential oil studies, Nuclear Magnetic Resonance (NMR) spectroscopy was employed to evaluate the chemical composition of the essential oil of Eugenia uniflora L. before and after an induced thermal treatment, compared to GC-MS data. The findings provide insights into thermolabile compounds and highlight potential misidentifications of the bioactive properties associated with the sesquiterpenes of E. uniflora present in literature.<h4>2. Results and Discussion</h4><h5>2.1. Characterization of the Essential Oil</h5>Approximately 60 compounds, mostly sesquiterpenes (Germacrene B) and oxygenated sesquiterpenes (Germacrone), were visualized in the essential oil, with the 9 compounds having a relative area above 2%, as shown in <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c08966#tbl1">Table 1</a>. The identified and most prevalent compounds align with those reported in the literature for E. uniflora. <a href="javascript:void(0);">(4,11,12)</a> It is possible to highlight the significant proportion of Germacrene-type sesquiterpenes compared to Elemene-type, except Curzerene, which was found in high concentration.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/ACS_Omega_2025_10_48_59425_59434_Table_1_Main_Components_Identified_in_the_GC_MS_Analysis_of_the_Essential_Oil_from_Leaves_of_E_uniflora_9d59d96bef.jpg" alt="ACS Omega 2025, 10, 48, 59425–59434: Table 1. Main Components Identified in the GC–MS Analysis of the Essential Oil from Leaves of E. uniflora." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_ACS_Omega_2025_10_48_59425_59434_Table_1_Main_Components_Identified_in_the_GC_MS_Analysis_of_the_Essential_Oil_from_Leaves_of_E_uniflora_9d59d96bef.jpg 218w," sizes="100vw" width="1076" height="771">The variation in the composition of the essential oil from E. uniflora leaves was described in literature, <a href="javascript:void(0);">(9)</a> who classified the specimens into three groups: Group I, containing yellow, dark red, and purple fruits, which showed high concentrations of germacrene B, germacrone, and atractylone; Group II, consisting of light red fruit samples, with high concentrations of curzerene, germacrene D, and germacrene A; and Group III, containing orange-red fruits, with a high content of selina-1,3,7(11)-trien-8-one and oxyselina-1,3,7(11)-trien-8-one. According to this classification, this essential oil fits into Group II.Chemical transformations of many components found in the E. uniflora leaves essential oil result from the heating conditions typically applied during GC–MS analysis, which occur through Cope Rearrangement. <a href="javascript:void(0);">(12,19)</a> Cope rearrangement is a stereospecific [3,3]-sigmatropic rearrangement that proceeds via the most stable chairlike transition state of 1,5-cyclodecadiene, from germacrene-type, to give 1,2-divinylcyclohexane, known as Elemene-type. <a href="javascript:void(0);">(14)</a> Some of the Cope rearrangements found in the E. uniflora essential oil are represented in <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c08966#fig2">Figure 2</a>. <a href="javascript:void(0);">(11,22,23,26)</a><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/ACS_Omega_2025_10_48_59425_59434_Figure_2_Cope_Rearrangements_of_sesquiterpenes_7fe9282d75.jpg" alt="ACS Omega 2025, 10, 48, 59425–59434: Figure 2. Cope Rearrangements of sesquiterpenes." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_ACS_Omega_2025_10_48_59425_59434_Figure_2_Cope_Rearrangements_of_sesquiterpenes_7fe9282d75.jpg 150w," sizes="100vw" width="1500" height="1566">The same essential oil was analyzed using NMR spectroscopy to identify its components. Although NMR identification is considerably more labor-intensive than GC-MS analysis, it offers the advantage of being a cold and nondestructive technique. Since the sample does not undergo heating during the process, its stability is preserved throughout the analysis. The conformational differences observed in germacrene-type compounds further increase the spectrum’s complexity, leading to signal broadening in the 1H NMR spectra. <a href="javascript:void(0);">(27)</a>A substantial number of signals were observed in the 1H spectrum, with the majority concentrated between 0.5 and 3.0 ppm, a region characteristic of terpene compounds. The region between 4.5 and 6.0 ppm also exhibited numerous signals attributed to vinylic protons, observed in sesquiterpenes (<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c08966#fig3">Figure 3</a>).<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/ACS_Omega_2025_10_48_59425_59434_Figure_3_1_H_NMR_400_13_M_Hz_CD_Cl3_spectra_of_the_raw_essential_oil_a46e04574e.jpg" alt="ACS Omega 2025, 10, 48, 59425–59434: Figure 3. 1H NMR (400.13 MHz, CDCl3) spectra of the raw essential oil." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_ACS_Omega_2025_10_48_59425_59434_Figure_3_1_H_NMR_400_13_M_Hz_CD_Cl3_spectra_of_the_raw_essential_oil_a46e04574e.jpg 245w," sizes="100vw" width="4175" height="2376"><h4>3. Conclusions</h4>The investigation of the composition of E. uniflora essential oil by NMR and the thermal treatment performed proved that curzerene may come from furanodiene due to the transformations that occur in the matrix during gas chromatographic analysis. These findings have significant implications for the investigation into the chemical composition of E. uniflora essential oil and the evaluation of the biological properties of its sesquiterpenes. Since each technique has advantages and disadvantages, combining GC-MS analysis with a cold technique, such as NMR is important to guarantee the proper identification of the compound genuinely responsible for any property assigned to E. uniflora essential oil.<h4>4. Materials and Methods</h4><h5>4.2. GC-MS Analysis</h5>The gas chromatographic analyses of the essential oils (10 mg mL–1) were performed using a gas chromatography–mass spectrometry system (<a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=QP2020">Shimadzu GCMS-QP2020 Gas Chromatograph</a>). The analyses were conducted on an RTx-5MS capillary column (30 m × 0.25 mm internal diameter × 0.25 μm film thickness), and the analytical conditions were as follows: split ratio of 1/10, injector temperature at 250 °C, ion source at 250 °C, and interface at 280 °C. The temperature program of the oven was set at 60 °C for 5 min, followed by a temperature ramp of 3 °C/min until reaching the final temperature of 240 °C. The components were identified based on the relative retention index, calculated for each constituent by injecting a series of n-alkane standards (C8–C20) under the same sample conditions and comparing them with tabulated values as well as by comparing the obtained mass spectra with the mass spectra database and literature comparisons. <a href="javascript:void(0);">(21)</a><h5>4.4. NMR Analysis</h5>All NMR spectra were acquired at 298 K on a Bruker AVANCE III spectrometer operating at 9.4 T, observing 1H at 400.13 MHz and 13C at 100.13 MHz, equipped with a broadband probe. The essential oil was solubilized in CDCl3 with 0.05% of tetramethylsilane (TMS) used as an internal reference. The 1H NMR spectra were recorded utilizing 65k time-domain data points across a spectral width of 20.00 ppm. This setup provided a digital resolution of 0.24 Hz. The data were obtained using a single 30° excitation pulse, with a relaxation delay of 1.0 s, and an average of 128 scans. The 13C NMR spectra was carried out using the zgpg30 pulse sequence utilizing 64k time-domain data points across a spectral width of 238 ppm, with an acquisition time of 1.3631 s, providing a digital resolution of 0.7434 Hz and a relaxation delay of 2.0s and an average of 2k scans.The HSQC and HMBC experiments were conducted using standard pulse sequences from the Bruker library, with modifications to the number of acquired points to improve resolution, 2048 in F2 and 512 in F1.</div>

Is Curzerene Responsible for the Bioactive Properties of Eugenia uniflora? A Possible Misinterpretation of Bioactive Markers

Quantitative Assessment of Chemical Modifications of Macromolecules through Counterion Measurement

In the week of March 30, the following webinars await you in the field of gas / solid phase and especially Raman, FTIR, GC and GC/MS.<blockquote><h4><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinars">👉 DETAILS AND REGISTRATION IN THE WEBINARS SECTION</a></h4>👉 Search and filter in the largest global database with over 5 500 GC, LC, MS and spectroscopy webinars.</blockquote><div><div><div><div><div><div><h5>1. Agilent Technologies: Trace the Threat: Py-GC/MS Workflows for Microplastics Characterization</h5><ul><li>Tu, 31.3.2026 06:30 CET</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/6025">Registration</a></li></ul>Discover advanced approaches for trace micro- and nanoplastics analysis using Py-GC/MS and explore how the Agilent 5977C GC/MSD enhances sensitivity, robustness, and workflow efficiency.<h5>2. Thermo Fisher Scientific: FTIR microscopy: Practical guidance for effective sample analysis</h5><ul><li>Tu, 31.3.2026 17:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/6088">Registration</a></li></ul>Join this webinar to gain practical guidance on FTIR microscopy workflows, including measurement modes, sample preparation, parameter optimization and spectral interpretation.<h5>3. Bruker: Understanding Polymer Reactions and Degradation with FT-IR and EPR Spectroscopy</h5><ul><li>Tu, 31.3.2026 17:00 CET</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/5996">Registration</a></li></ul>Discover how FT-IR and EPR spectroscopy reveal polymer curing kinetics and radical-driven mechanisms—enabling real-time monitoring, degree of cure quantification, and stability studies.<h5>4. Technology Networks: Advances in Hydrogen Gas Generation for Sustainable Laboratories</h5><ul><li>Tu, 31.3.2026 17:00 CET</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/5941">Registration</a></li></ul>Discover how modern hydrogen gas generators support high-purity GC performance while reducing costs and environmental impact. Learn how on-site generation improves uptime, efficiency, and lab sustainability.<h5>5. C&amp;EN: Overcoming Raman Microscopy Challenges in Microplastics and Life Sciences</h5><ul><li>We, 1.4.2026 17:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/6016">Registration</a></li></ul>Learn how O-PTIR spectroscopy overcomes fluorescence limitations in Raman microscopy. Discover simultaneous sub-micron IR and Raman analysis for microplastics, biological samples, and organic materials.</div></div></div></div></div></div>

Webinars LabRulezGCMS Week 14/2026

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LabRulez

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>

Wiley KnowItAll Analytical Edition Software

KnowItAll by Wiley offers a comprehensive solution for identifying, analyzing, and managing analytical data, enhancing spectral analysis speed and overall lab efficiency.

Solutions for IR, MS, NMR, Raman, &amp; UV-Vis<blockquote>More information on the Wiley Science Solutions website: <a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/knowitall-analytical-edition-software/">KnowItAll Analytical Edition Software</a></blockquote><h5>Accelerate Spectral Analysis &amp; Boost Efficiency!</h5>KnowItAll by Wiley is an all-in-one solution for identifying, analyzing, and managing spectral data, streamlining lab workflows.<ul data-start="208" data-end="581" data-is-only-node="" data-is-last-node=""><li data-start="208" data-end="328">User-friendly interface with tools for processing, searching, mixture analysis, deconvolution, and reporting</li><li data-start="329" data-end="406">Patented spectral intelligence for automated, expert-driven workflows</li><li data-start="407" data-end="481">Supports multiple techniques &amp; vendor formats for full flexibility</li><li data-start="482" data-end="581" data-is-last-node="">Integrated with Wiley’s high-quality spectral databases for faster, more accurate results</li></ul><figure class="image"><img style="aspect-ratio:1922/1036;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Wiley_Wiley_Know_It_All_Analytical_Edition_Software_cover_a703599ad2/Wiley-Wiley-KnowItAll-Analytical-Edition-Software-cover.jpg" alt="Wiley: Wiley KnowItAll Analytical Edition Software" width="1922" height="1036"></figure><h4>Streamline Your Analysis with KnowItAll</h4>KnowItAll integrates all essential tools and data into a single, user-friendly platform, saving you time, optimizing workflows, and enhancing data interpretation.<h4>Compatible Data Types</h4>A vendor-neutral solution, KnowItAll supports 130+ instrument formats, ensuring seamless workflow continuity even as lab equipment evolves.<ul data-start="408" data-end="518"><li data-start="408" data-end="473">Spectroscopic Techniques: IR, MS, NIR, NMR, Raman, UV-Vis</li><li data-start="474" data-end="518">Chromatograms &amp; Molecular Structures</li></ul><h3 data-start="520" data-end="542">Key Features</h3>Eliminate the need for multiple software packages—KnowItAll combines powerful tools in one intuitive interface for seamless transitions between tasks.<ul data-start="701" data-end="998"><li data-start="701" data-end="750">Comprehensive Spectrum &amp; Mixture Analysis</li><li data-start="751" data-end="799">Database Management &amp; Advanced Searching</li><li data-start="800" data-end="863">Structure Drawing &amp; Professional Reporting (ChemWindow)</li><li data-start="864" data-end="907">Spectrum Processing &amp; Deconvolution</li><li data-start="908" data-end="956">Extensive Spectral Library Subscriptions</li><li data-start="957" data-end="998">Quantitative Analysis Module</li><li data-start="1030" data-end="1072">IR/Raman functional group analysis</li><li data-start="1073" data-end="1128">MS reverse &amp; adaptive search (patente)</li><li data-start="1129" data-end="1174">Automated MS deconvolution &amp; analysis</li><li data-start="1175" data-end="1212">NMR chemical shift prediction</li></ul><h4>What’s Included?</h4><h5>Data Toolbox</h5><ul data-start="1264" data-end="1540"><li data-start="1264" data-end="1318">ID Expert™ – One-click spectral identification</li><li data-start="1319" data-end="1411">SearchIt™ – Advanced database search with mixture analysis &amp; multi-technique support</li><li data-start="1412" data-end="1470">MineIt™ – Spectral database creation &amp; data mining</li><li data-start="1471" data-end="1540">QC Expert™ – Quality control for IR, Raman, and Chromatograms</li></ul><h5>Spectral Processing Toolbox</h5><ul data-start="1581" data-end="1716"><li data-start="1581" data-end="1652">MS Expert™ – GC-MS deconvolution with automated database search</li><li data-start="1653" data-end="1716">ProcessIt™ – Spectrum processing for IR, MS, NMR, Raman</li></ul><h5>Spectral Analysis Toolbox</h5><ul data-start="1755" data-end="1882"><li data-start="1755" data-end="1827">AnalyzeIt™ – Functional group analysis for IR, Raman, &amp; polymers</li><li data-start="1828" data-end="1882">PredictIt™ NMR – NMR chemical shift prediction</li></ul><h5>Basics Toolbox</h5><ul data-start="1910" data-end="2115"><li data-start="1910" data-end="1965">ChemWindow – Full-featured 2D structure drawing</li><li data-start="1966" data-end="2049">ReportIt™ – Professional reporting for structures, spectra, &amp; chromatograms</li><li data-start="2050" data-end="2115">BrowseIt™ – Web portal with KnowItAll resources &amp; updates</li><li data-start="2050" data-end="2115">Optional Quantitation Module - Enhance GC-MS, IR, Raman, UV-Vis, and GC workflows with integrated quantification.</li></ul><h5>Access High-Quality Spectral Libraries</h5><ul><li>Subscribe to Wiley’s industry-leading IR, MS, NMR, Raman, and UV-Vis spectral databases for optimal analytical accuracy.</li></ul><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Wiley_Wiley_Know_It_All_Analytical_Edition_Software_Know_It_All_Spectral_Libraries_2fdbf59fd0/Wiley-Wiley-KnowItAll-Analytical-Edition-Software-KnowItAll-Spectral-Libraries.jpg" alt="Wiley: Wiley KnowItAll Analytical Edition Software - KnowItAll Spectral Libraries" width="474" height="343"><h4>System Recommendations &amp; Compatibility</h4><ul><li><a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/system-recommendations/">See system recommendations here.</a></li><li><a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/knowitall-supported-file-formats/">View file formats supported.</a></li></ul>*Subscription required to KnowItAll Spectral Libraries.

Wiley KnowItAll Quantitation

Streamline quantitation with Wiley KnowItAll—an integrated, vendor-neutral tool for GC-MS, IR, UV-Vis & more. Simplifies workflows and eliminates the need for multiple software tools.

<h4>Consolidate your software &amp; analytical workflow using KnowItAll’s integrated quantitation application</h4>Wiley’s KnowItAll now goes beyond substance identification to include quantitative analysis with an integrated, vendor-neutral tool, streamlining workflows and eliminating the need to juggle multiple software packages.The new Quantitation tool supports GC-MS, IR, Raman, UV-Vis, and GC data and offers intuitive, step-by-step processes for external/internal calibration and standard addition. By working within the familiar KnowItAll interface, it reduces training time and minimizes errors from manual tools like Excel.Available as an option in KnowItAll and included in Campus-Wide subscriptions, the tool is also VPAT 508 accessible.

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