<p><strong>This study develops a volatile fingerprinting approach for authenticating traditional sesame oil using HS-SPME-GC-MS with GC×GC-MS-assisted compound identification. Conventional GC-MS fingerprints were evaluated by similarity analysis, while GC×GC-MS improved identification of volatile markers in authentic and adulterated samples.</strong></p><p>The method detected maize oil dilution at levels as low as 5% and sesame oil essence adulteration from 0.2%. Principal component analysis and sensory evaluation supported the fingerprint-based classification, demonstrating a reproducible strategy for detecting different types of sesame oil adulteration.</p><blockquote><h4><strong>The original article</strong></h4><h4><a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#sec0010"><strong>Volatile compound fingerprinting for traditional sesame oil authentication using GC-MS with GC×GC-MS-assisted identification&nbsp;</strong></a></h4><p>Ruibing Jin, Fuyun Kuang, Qi Meng, Lijin Wang, Huanlu Song, Xueping Feng, Mingshan Zou</p><p>Journal of Food Composition and Analysis, 2026, 155:109277</p><div><a target="_blank" rel="noopener noreferrer" href="https://doi.org/10.1016/j.jfca.2026.109277">https://doi.org/10.1016/j.jfca.2026.109277</a></div><h6>licensed under <a target="_blank" rel="noopener noreferrer" href="https://creativecommons.org/licenses/by/4.0/"><strong>CC-BY 4.0</strong></a></h6></blockquote><p><strong>Selected sections from the article follow. Formats and hyperlinks were adapted from the original.</strong></p><div><div><div><div><div><p>Sesame is cultivated worldwide for its nutritional value and flavor, especially in India, China, Myanmar, and Tanzania (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#bib23"><span>Yin et al., 2021</span></a>). Sesame oil (SO) is an edible oil made from sesame seeds roasted at high temperatures to produce the distinct aroma and then processed using pressing, leaching, or other methods (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#bib5"><span>Huang et al., 2024</span></a>, <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#bib11"><span>Ma et al., 2022</span></a>). This traditional Chinese characteristic edible oil is extremely popular among consumers because of its high nutritional value and unique flavor. The unique aroma is an important indicator of quality and the main feature that distinguishes SO from other vegetable oils. SO contains fatty acids, vitamin E, and phytosterols that support cardiovascular health and anticarcinogenic processes (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#bib21"><span>Xu et al., 2025</span></a>), along with sesamin and other lignans that impart strong antioxidant and anti-corticosteroid properties (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#bib24"><span>Yin et al., 2024</span></a>). Owing to its nutritional and sensory values, the high retail price of SO has motivated adulteration with cheaper edible oils or SO essences (SOE). Therefore, the development of SO adulteration detection technologies such as fingerprinting is essential.</p><p>Fingerprinting technology typically involves using analytical detection and data processing methods to generate chromatograms/spectra of the separate sample components simultaneously. In China, fingerprinting is primarily used in the fields of traditional Chinese medicine, biology, and food production. To ensure the quality of traditional Chinese medicines, the Chinese Pharmacopoeia Commission developed the “Chinese Medicine Chromatographic Fingerprint Spectra Similarity Evaluation System” (Fingerprint Similarity System). After importing sample chromatograms, the software generates a reference fingerprint spectrum based on the retention times and peak heights, from which the similarity between the individual samples and reference spectrum is calculated. Samples with similarities &gt; 0.900 are considered highly compatible with the reference fingerprint (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#bib13"><span>National Medical Products Administration, 2000</span></a>). Chromatographic fingerprinting is particularly valuable for traditional SOs and reveals how variations in raw material origin or production processes influence the overall similarity of the volatile component profiles across samples. This enables more effective adulteration detection, origin discrimination, varietal differentiation, and characteristic substance analysis (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#bib3"><span>Fu et al., 2023</span></a>, <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#bib14"><span>Shi et al., 2025</span></a>; <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#bib15"><span>Sun et al., 2023</span></a>).</p><p>Volatile compound fingerprinting has been employed to characterize the volatile profiles of food products, enabling product discrimination and quality assessment (including identification and grading). <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#bib16"><span>Sun et al. (2020)</span></a> analyzed volatile flavor compounds in SO and SO adulterated with soybean oil and identified characteristic compounds that can serve as indicators for adulteration. <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#bib18"><span>Wang et al. (2024a)</span></a> used UV spectral fingerprints in combination with chemometric analytical methods to assess the quality of pressed SO with different levels of adulteration with refined SO. <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#bib1"><span>Aghili et al. (2023)</span></a> analyzed the fatty acid compositions of diluted SO samples using an electronic nose (e-nose) and gas chromatography-mass spectrometry (GC-MS), revealing differences in the volatile profiles between the original and adulterated SO samples, which could aid in distinguishing adulterations. <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#bib20"><span>Xing et al. (2019)</span></a> established fatty acid fingerprints capable of identifying sesame oil adulterated with rapeseed oil at levels as low as 5%. However, the sensitivity decreased for adulteration with corn oil, where only levels above 10% were detectable. Although <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#bib26"><span>Zhang et al. (2016)</span></a> established a simple and rapid ion mobility spectrometry method to identify sesame oil adulterated with flavoring substances, its detection capability is limited to adulteration levels above 10%. However, few studies have assessed the performance of GC-MS-based fingerprinting in the concurrent detection of SO dilution and essence adulteration from volatile profiles.</p><p>Although the chromatographic fingerprint similarity evaluation system was originally developed for traditional Chinese medicines, it has recently been successfully applied to edible oils. For example, <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#bib7"><span>Li et al. (2025)</span></a> established volatile fingerprints for fried pepper oils using the "Chinese Medicine Chromatographic Fingerprint Similarity Evaluation System" and adopted a similarity threshold of 0.900 for quality discrimination. Therefore, we characterized the volatile fingerprint of authentic traditional SO using headspace solid-phase microextraction (HS-SPME) coupled with two-dimensional GC (GC×GC)-MS; co-elution issues were resolved by parallel GC×GC-MS analysis, while fingerprint similarity was evaluated using the "Chinese Medicine Chromatographic Fingerprint Similarity Evaluation System" based on GC-MS data. By comparing this fingerprint with those of diluted SO by maize oil (MO) and sesame essence-adulterated oil, we investigated the accuracy of the fingerprint model. This study provides a scientific basis for quality control and authentication of traditional SO.</p><h4><strong>2. Materials and methods</strong></h4><h5><strong>2.4. GC×GC-MS</strong></h5><p>GC-MS (<a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/gcms/library?mainauthorItems=10&amp;search=8890"><strong>8890</strong></a>–<a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/gcms/library?mainauthorItems=10&amp;search=5977B"><strong>5977B</strong></a>, Agilent Technologies, Santa Clara, CA, USA) with a solid-state modulator (SSM) 1800 (J&amp;X Technologies, Shanghai, China) was used to qualitatively analyze the volatile compounds of SO (B. <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#bib17"><span>Wang et al., 2023</span></a>).</p><p>Volatile compounds were detected as previously described (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#bib2"><span>Duan et al., 2025</span></a>), with some modifications. Mass spectra were acquired over the range of 40–450 <i>m/z</i>. Ultra-purity helium (99.999% purity) served as the carrier gas, flowing at a rate of 1.2 mL/min. A splitless injection mode was used. The oven temperature program was set to 40 °C and held this temperature for 2 min, slowly increased to 230 °C at 4 °C per min, and held at 230 °C for 5 min. The detector temperature was set to 250 °C. The quadrupole temperature and transfer line temperature were 150 °C and 250 °C, respectively. An electron impact ion source with an electron energy of 70 eV was used. The ion source temperature was set to 230 °C. A full scan mode was applied for acquisition. Two columns were used inside the GC oven: the first was a polar column, DB-wax (30 m × 0.25 mm × 0.25 μm; Agilent Technologies); the second was a mid-polar column, DB−17 (mid-polar, 1.85 m × 0.18 mm × 0.18 μm; J&amp;X Technologies). SSM1800 was placed between them for the heating and cooling stages. The SSM modulation period was 4 s. GC×GC-MS was used solely for qualitative confirmation of compounds that co-eluted in GC-MS.</p><h5><strong>2.5. GC-MS</strong></h5><p>Volatile compounds were analyzed semi-quantitatively by GC-MS (<a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/gcms/library?mainauthorItems=10&amp;search=7890A"><strong>7890A</strong></a>−<a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/gcms/library?mainauthorItems=10&amp;search=7000B"><strong>7000B</strong></a>; Agilent Technologies), and 2-methyl−3-heptanone was used as an internal standard. GC-MS analysis was performed using a DB-wax column (polar, 30 m × 0.25 mm, 0.25 μm; Agilent Technologies, Folsom, CA, USA) to distinguish the volatile compounds. The carrier gas (ultra-pure helium, 99.999%) was delivered at a flow rate of 1.2 mL/min. The method, heating, and mass spectrometry conditions are consistent with those described in Section 2.4. All quantitative and fingerprint similarity analyses were based on the GC-MS data obtained from this section.</p><h4><strong>3. Results and discussion</strong></h4><h5><strong>3.2. Analysis of volatile compounds</strong></h5><p>The GC×GC-MS result of JH and the GC-MS results of JH, MSO 5 (50% MO), and MSE 3 (0.6% SOE) are shown in <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#fig0005"><span>Fig. 1</span></a>. A total of 85 volatile compounds were identified in the SO, MSO, and MSE samples, and 33 common peaks were identified, including ketone (1), acid (1), nitrogen-containing compounds (16), sulfur-containing compounds (7), furans (3), aldehyde (1), and phenolic compounds (4, <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#tbl0015"><span>Table 3</span></a>).</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Journal_of_Food_Composition_and_Analysis_2026_155_109277_Fig_1_A_and_B_respectively_represent_the_three_dimensional_chromatogram_and_two_dimensional_chromatogram_336c1e9b86.jpg" alt="Journal of Food Composition and Analysis, 2026, 155:109277: Fig. 1. (A) and (B) respectively represent the three-dimensional chromatogram and two-dimensional chromatogram of volatile compounds within the JH−1 sesame oil sample; (C)-(E) respectively represent the GC-MS results of volatile compounds within the JH−1, MSO 6 (50% MO), and MSE 3 (0.6% MSE)." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Journal_of_Food_Composition_and_Analysis_2026_155_109277_Fig_1_A_and_B_respectively_represent_the_three_dimensional_chromatogram_and_two_dimensional_chromatogram_336c1e9b86.jpg 119w," sizes="100vw" width="1600" height="2107"></p><h5><strong>3.3. Establishment of GC-MS fingerprints and similarity analysis of volatile substances</strong></h5><p>The GC-MS volatile compound data from the test SO samples were imported into the Fingerprint Similarity System to generate chromatographic fingerprints. The reference fingerprint profile was constructed as the arithmetic mean of all profiles (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#fig0015"><span>Fig. 3</span></a>). Similarity values between the sample fingerprints and reference were calculated to evaluate compositional consistency. The SO samples showed a reference fingerprint similarity of 0.910–0.993 (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#tbl0020"><span>Table 4</span></a>), surpassing the 0.900 benchmark (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#bib10"><span>Ma et al., 2024</span></a>). This demonstrates a consistent composition of key volatile components across samples with minimal quality variation, satisfying the fundamental fingerprinting and quality assessment requirements for traditional SO.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Journal_of_Food_Composition_and_Analysis_2026_155_109277_Fig_3_Reference_fingerprint_of_volatile_compounds_b17f79ad1a.jpg" alt="Journal of Food Composition and Analysis, 2026, 155:109277: Fig. 3. Reference fingerprint of volatile compounds in traditional SO established by GC-MS. Different numbers are represented the different compounds in Table 2." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Journal_of_Food_Composition_and_Analysis_2026_155_109277_Fig_3_Reference_fingerprint_of_volatile_compounds_b17f79ad1a.jpg 245w," sizes="100vw" width="1600" height="584"></p><h4><strong>4. Conclusion</strong></h4><p>This study established a volatile compound fingerprinting method using HS‑SPME‑GC‑MS with GC×GC‑MS‑assisted identification for the authentication of traditional sesame oil. A total of 33 common volatile peaks were identified, with pyrazines and guaiacol as major contributors. OPLS‑DA models (R²Y &gt; 0.98, Q² &gt; 0.97) demonstrated robust discrimination between authentic and adulterated oils, as well as between the two adulteration types. Compounds with VIP &gt; 1 and p &lt; 0.05 were identified as potential key markers. Selected key markers were then subjected to external standard quantification, and the obtained absolute concentrations were used to perform PCA. All calibration curves showed excellent linearity (R² &gt; 0.997), and the external standard PCA clearly separated sesame oil essence from all other samples. Fingerprint similarity analysis, validated by ROC (AUC = 1.000, optimal cutoff 0.8935), showed that adulterated samples had similarity values below 0.9, clearly distinguishing them from authentic oils. The method successfully detected maize oil dilution adulteration as low as 5% and sesame oil essence adulteration as low as 0.2%.</p><p>Compared with previous methods (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#bib1"><span>Aghili et al., 2023</span></a>; <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#bib18"><span>Wang et al., 2024a</span></a>; <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#bib20"><span>Xing et al., 2019</span></a>; <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0889157526004205#bib26"><span>Zhang et al., 2016</span></a>), our approach uniquely detects both dilution and essence adulteration in a single workflow, achieves lower detection limits (5% for MO, 0.2% for SOE), and provides an intuitive 0.900 similarity threshold without complex chemometric modeling. While non‑destructive methods (e‑nose, IMS) are more suitable for rapid screening, our approach offers higher chemical specificity, the ability to distinguish between dilution and essence adulteration, and an intuitive similarity threshold. Current limitations include testing only maize oil and one essence type, and validation on laboratory‑prepared samples. Future work will expand to other adulterants (soybean, rapeseed oil) and blind commercial samples. Overall, this method provides a reproducible, empirically validated tool for traditional sesame oil authentication. Furthermore, external standard quantification in the present study was performed only for a selected set of key volatile markers (VIP&nbsp;&gt;&nbsp;1 and p&nbsp;&lt;&nbsp;0.05). The same approach can be extended to other compounds in future studies, enabling odor activity value (OAV) calculations for deeper insights into sensory contributions, more precise adulteration level prediction, and improved model robustness across different production batches.</p></div></div></div></div></div>

Volatile compound fingerprinting for traditional sesame oil authentication using GC-MS with GC×GC-MS-assisted identification

<p><strong>Wiley, a global leader in authoritative content and research intelligence, today announced the launch of its spectral analysis application programming interface (API) portfolio, providing users with a new, faster way to access its trusted spectral data, analytical algorithms, and predictive models—within their own workflows.</strong></p><p>Wiley has one of the most comprehensive and trusted collections of scientific reference databases in the world, relied upon as a gold standard for identifying unknown chemical compounds by laboratories, instrument vendors, and software platforms across pharmaceuticals, forensics, environmental science, chemicals, food, materials, and other fields. The new portfolio extends the data and tools into modern, API-driven environments—allowing users to integrate high-quality spectral intelligence directly into their own systems and workflows.</p><p>As sample volumes grow and lab workflows become more automated and software-driven, identifying and verifying compounds quickly and reliably becomes even more critical. The <strong>new API portfolio</strong> meets that need directly, giving labs and platforms a faster way to complete the process, whether catching a quality issue on a production line or identifying an unknown compound in the field. The result is less manual effort, faster analysis, and more confidence in the answer.</p><p>The launch builds on Wiley's mission to transform knowledge into actionable intelligence for corporate and academic researchers around the world.</p><p>"<i>Speed matters when you're trying to identify an unknown substance; a delayed analysis can mean an assembly line sitting idle or a forensic lab holding up a case,</i>” said Armughan Rafat, Wiley senior vice president and chief AI and data services officer. “<i>We've spent decades building the reference data this industry trusts. Now, by making that spectral data and analytical intelligence available through APIs, we're setting the standard for how labs and vendors turn unknowns into answers faster and at scale.</i>"</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Wiley_API_spectral_search_5bfcb1dd9b.png" alt="Wiley: spectral analysis API" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Wiley_API_spectral_search_5bfcb1dd9b.png 128w," sizes="100vw" width="802" height="977"></p><h5><strong>The API portfolio launches with four core capabilities:</strong></h5><ul><li><strong>Spectral Database Search API </strong>– Query Wiley’s comprehensive reference collections for rapid compound identification.</li><li><strong>Spectrum-Structure Validation API</strong> – Confirm proposed chemical structures against experimental spectral data.</li><li><strong>Compound Classification API</strong> – Classify unknown substances, including drugs, based on compound class.</li><li><strong>Spectra Prediction API </strong>– Generate predicted spectra to support research, method development, and validation.</li></ul><p>Unlike fragmented in-house databases or instrument-specific solutions, these APIs offer a continuously curated, vendor-neutral foundation that supports multi-technique workflows, regulatory compliance, and cross-platform interoperability. As a result, laboratories can increase throughput, minimize downtime, and protect the value of the instrumentation and data in which they've already invested.</p><h4><strong>Spectral Databases &amp; APIs</strong></h4><p>Spectral databases contain unique molecular “fingerprints” of substances captured through analytical techniques such as <strong>infrared (IR), mass spectrometry (MS), nuclear magnetic resonance (NMR), and Raman spectroscopy</strong>. By comparing experimental spectra against validated reference data, researchers can accurately identify unknown compounds across a wide range of applications.</p><p>An API is a common way for computer systems, from lab instruments to software platforms, to request information from one another and get an answer back automatically.</p><blockquote><p><strong>For more information about the Wiley spectral analysis API portfolio, please</strong> <a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/spectral-analysis-apis/"><strong>visit this website</strong></a></p></blockquote><h4><strong>About Wiley</strong></h4><p>Wiley is a global leader in authoritative content and research intelligence for the advancement of scientific discovery, innovation, and learning. With more than 200 years at the center of the scholarly ecosystem, Wiley combines trusted publishing heritage with AI-powered platforms to transform how knowledge is discovered, accessed, and applied. From individual researchers and students to Fortune 500 R&amp;D teams, Wiley enables the transformation of scientific breakthroughs into real-world impact. From knowledge to impact—Wiley is redefining what's possible in science and learning.&nbsp;</p>

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<p><strong>The GCMS/LCMS Screening for Contamination is a standalone laboratory service designed to identify potential contaminants in a sample using either gas chromatography–mass spectrometry (GCMS) or liquid chromatography–mass spectrometry (LCMS).</strong></p><p>The appropriate analytical method depends on the sample type. GCMS is used primarily for volatile and semi-volatile compounds, while LCMS is suitable for peptide-related contamination.</p><h4><strong>About the Screening</strong></h4><ul><li><strong>GCMS screening</strong> uses the <strong>NIST 2014 </strong>mass spectral library to identify a broad range of potentially <span style="font-weight:400;">harmful substances in the product</span>. Detection is limited to volatile and semi-volatile compounds and this method is not suitable for peptide samples.<br>&nbsp;</li><li><strong>LCMS screening</strong> is intended for peptide products and can detect contamination with other peptides or degraded peptide. Detection is limited to peptides included in the laboratory’s available reference list.</li></ul><p>Both methods provide identification of detected contaminants only. Quantitative determination of a detected substance can be offered separately.</p><h4><strong>Key Features</strong></h4><ul><li>Standalone contamination screening by GCMS or LCMS</li><li>Analytical method selected according to sample type</li><li>GCMS screening for volatile and semi-volatile contaminants</li><li>GCMS identification using the NIST 2014 mass spectral library</li><li>LCMS screening for peptide contamination and degraded peptide</li><li>Identification of detected contaminants</li><li>Quantitative determination available separately after identification</li><li>Suitable for tablets, capsules, liquid solutions, raw materials, and vials depending on the selected method</li><li>Average turnaround time of 7 business days</li></ul><h4><strong>Analysis Parameters</strong></h4><ul><li><strong>Testing method: </strong>GCMS or LCMS</li><li><strong>Amount of sample required: </strong>1 tablet/capsule, 1 ml solution, 200 mg raw material, or 1 vial</li><li><strong>Average turnaround time: </strong>7 business days</li></ul><blockquote><p><strong>Important Notice</strong></p><ul><li>The analytical method is selected according to the type of sample and the expected contaminants.</li><li>GCMS detection is limited to volatile and semi-volatile compounds and cannot be used for peptide samples.</li><li>LCMS detection is limited to peptides included in the laboratory’s available reference list.</li><li>Both GCMS and LCMS screening provide identification only. Quantitative determination of a detected contaminant is not included in the standard analysis and can be offered separately.</li></ul></blockquote><h4><strong>Optional Additional Analyses</strong></h4><p>The following optional laboratory services are available:</p><ul><li>Additional Laboratory Report</li></ul>

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Wiley Launches Its First Spectral Analysis API Portfolio

Volatile compound fingerprinting for traditional sesame oil authentication using GC-MS with GC×GC-MS-assisted identification