<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

Comprehensive investigation of matrix effect evaluation approaches for reliable quantification in bioanalysis using UHPLC-MS/MS

<p><span><strong>This study compares loss-on-ignition, acid decarbonation, and combustion elemental analysis for measuring organic carbon in sediments using certified reference materials and real samples. Loss-on-ignition conversions were inaccurate, while acid washing before elemental analysis caused significant organic carbon loss and poor precision.</strong></span></p><p><span>Combustion pretreatment followed by elemental analysis provided accurate and precise organic and inorganic carbon measurements, confirmed by temperature-dependent combustion. Across more than 150 intertidal sediment samples, acid decarbonation underestimated organic carbon by 37% ± 8%, supporting combustion-based elemental analysis as the preferred approach for reliable sediment carbon determination.</span></p><blockquote><h4><strong>The original article</strong></h4><h4><a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#s0055"><strong>Comparing loss-on-ignition, acid decarbonation and combustion elemental analysis for measuring organic carbon concentrations – recommendations for best practice</strong></a></h4><p>Robert B. Sparkes, Stuart A. Rae, Lucy McMahon, Hannah L. Mossman, David McKendry, Clare E. Dean, Graham Tinsley, Frances Fowden, Connor J. Grisdale, Hafiza Begum, Holly Hope, Charlotte McEnhill, Samuel O’Boyle, Nawal Sohail, Marvyn Wachira, Rachel M. Dunk</p><p>Organic Geochemistry, Volume 218, 2026, 105215</p><div><a target="_blank" rel="noopener noreferrer" href="https://doi.org/10.1016/j.orggeochem.2026.105215"><span>10.1016/j.orggeochem.2026.105215</span></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>Environmental and Earth scientists frequently require measurements of carbon contents, including both the total carbon concentration (TC) and the fractions contributed by carbon from organic matter (organic carbon; OC) and carbonate minerals (inorganic carbon; IC; <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#b0025"><span>Bendle et al., 2009</span></a>, <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#b0220"><span>Radabaugh et al., 2018</span></a>, <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#b0230"><span>Saderne et al., 2019</span></a>, <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#b0240"><span>Scheingross et al., 2019</span></a>, <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#b0260"><span>Smeaton et al., 2021</span></a>, <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#b0295"><span>Vonk et al., 2012</span></a>, <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#b0315"><span>Wood et al., 2021</span></a>).</p><p>Accurate, precise, and affordable carbon concentration measurements are critical to the drive towards net-zero emissions, which requires monitoring, reporting and verification of carbon burial and release from an array of global environments (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#b0210"><span>Post et al., 2001</span></a>, <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#b0265"><span>Smith, 2004</span></a>, <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#b0270"><span>Smith et al., 2020</span></a>). Carbon concentration measurements also underpin further analyses (e.g. normalising the concentration of individual biomarker compounds against the total organic carbon concentration, calculating elemental carbon to nitrogen ratios (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#b0290"><span>van Dongen et al., 2008</span></a>), determining the correct sample load for isotope ratio measurements). Despite carbon concentration measurements being ubiquitous throughout multiple disciplines there is no standard approach for making these, especially determining the organic component of the sedimentary carbon (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#b0080"><span>Fest et al., 2022</span></a>, <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#b0320"><span>Young et al., 2018</span></a>). Different disciplines have often generated their own consensus approach, which may not align with studies from another field, even those working on similar samples and asking similar questions (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#b0070"><span>Farmer et al., 2014</span></a>). Use of an agreed standard measurement protocol for carbon concentrations, or understanding the agreement/variability between protocols, is vital for regulatory monitoring, reporting and verification (MRV), such as the ongoing development of carbon offsetting standards that, if implemented robustly, could provide real-world benefits to climate mitigation (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#b0035"><span>Bonn et al., 2014</span></a>, <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#b0045"><span>Burden et al., 2023</span></a>, <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#b0105"><span>Guizar-Coutiño et al., 2022</span></a>, <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#b0190"><span>Needelman et al., 2018</span></a>, <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#b0205"><span>Pan et al., 2022</span></a>). Determining a standardised, verified approach to carbon measurement is important for those performing MRV, who may not have access to advanced and/or expensive analytical instrumentation.</p><p>This study compares three common methods for quantifying the total and organic carbon concentrations in sedimentary samples: i) loss-on-ignition, ii) elemental analysis combined with acid decarbonation, and iii) elemental analysis combined with organic matter combustion. The comparison focuses on assessing the accuracy, precision, and repeatability of each method, identifying their respective strengths and weaknesses, and independently confirming findings via a fourth method (temperature dependent combustion and infrared CO<sub>2</sub> measurement) to provide recommendations for best practice. A summary review of these methods is provided below.</p><h4><strong>2. Materials and methods</strong></h4><h5><strong>2.3. Independent testing of reference materials via TDC</strong></h5><p>Standards were analysed by the supplier (Elemental Microanalysis Ltd, UK) as part of the certification process: 15/30 elemental analysis measurements gave expected values of TC, OC and IC and the uncertainty for TC, following ISO/IEC17025. These values were independently checked using an <a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/icpms/library?mainauthorItems=16&amp;search=Soli+TOC"><strong>Elementar SoliTOC cube</strong></a> instrument at the instrument manufacturer’s headquarters (Elementar Analysensysteme, Hanau, Germany), which used the TDC method. Two combustion ramps were applied, first a two-step OC and IC determination at 500 °C and 900 °C, and then a three-step programme at 400 °C and 600 °C for easily-combustible and residual OC fractions and 900 °C for IC, with three repeat measurements of each. The SoliTOC cube instrument also analysed the agricultural soil sample, again making three repeat measurements of both the two-step and three-step temperature dependent combustion protocols (see Supplementary Table 3).</p><h5><strong>2.5. Elemental analysis</strong></h5><p>Total carbon concentrations were measured following the protocol described in <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#b0180"><span>Mossman et al. (2022)</span></a>. 20&nbsp;mg of either untreated or pre-treated sample was weighed into tin capsules (Elemental Microanalysis Ltd.) and analysed for carbon concentrations using a Vario EL cube elemental analyser (Elementar Ltd.). Before each analytical run, the instrument was cleaned using three blanks without oxygen and seven blanks with oxygen, and calibrated using five analyses of up to 14&nbsp;mg ethylenediaminetetraacetic acid (EDTA) standard (Elemental Microanalysis Ltd.) and three analyses of an independent Soil Standard (Clay) CRM, acquired separately to the Soil Standard (Clay) CRM used to create analytical samples for this study (Elemental Microanalysis Ltd.). Three analyses of the EDTA calibration standard were repeated after every twenty samples. Long-term drift was monitored by repeated measurements of an internal laboratory standard sample, which has been analysed since 2015. Over the course of 65 measurements across 10 instrument runs for this study the laboratory standard showed no systematic drift.</p><h4><strong>3. Results and discussion</strong></h4><h5><strong>3.1. Testing of certified reference materials (CRMs) using temperature dependent combustion (TDC)</strong></h5><p>Both two-step and three-step TDC protocols consistently measured carbon contents close to but slightly below the supplier-certified values (see <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#f0005"><span>Fig. 1</span></a>). For Soil Standard (Clay), the TDC instrument under-estimated OC by 0.10&nbsp;wt% (two-step) and 0.14&nbsp;wt% (three-step) and IC by 0.15&nbsp;wt% (two-step) and 0.087&nbsp;wt% (three-step). For Soil Standard (Peaty) the TDC instrument underestimated OC by 0.26&nbsp;wt% (two-step) and 0.34&nbsp;wt% (three-step), and IC by 0.021&nbsp;wt% (two-step) and 0.090&nbsp;wt% (three-step). Relative differences for OC are small, 5.1 – 7.0% for Clay and just 1.7 – 2.2% for Peaty, but higher for IC due to the small amount of IC present in the standards (25 – 44% for Clay, 7.0 – 30% for Peaty).</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Organic_Geochemistry_Volume_218_2026_105215_Fig_1_Comparison_of_organic_carbon_and_inorganic_carbon_measurements_on_two_certified_reference_materials_using_four_methods_31537717b3.jpg" alt="Organic Geochemistry, Volume 218, 2026, 105215: Fig. 1. Comparison of organic carbon and inorganic carbon measurements on two certified reference materials using four methods. Upper panel is Soil Standard (Clay) and lower panel Soil Standard (Peaty). Yellow diamonds show the certified value (Elemental Microanalysis Ltd) with manufacturer stated uncertainty in total carbon used as error bars for OC and IC (n = 30). White and grey symbols represent Loss-on-Ignition results using four different organic matter to organic carbon conversion equations (grey sqaures use the “van Bemmelen” scaling factor (Pribyl, 2010), grey circles the Craft et al. (1991) factor, white diamonds the Ouyang and Lee (2020) equation and white circles the Smeaton et al. (2022) equation. IC values for all LoI results use the C/CO2 mass fraction (Wang et al., 2011). Blue circles show the acid decarbonation and elemental analysis protocol, orange circles the combustion and elemental analysis protocol. Green and purple circles show mean results from temperature dependent combustion method (2-step and 3-step protocols respectively). Error bars represent one standard deviation after multiple measurements (n = 2 to n = 4). (For interpretation of the references to colour in this figure legend, the reader is referred to the web version of this article.)" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Organic_Geochemistry_Volume_218_2026_105215_Fig_1_Comparison_of_organic_carbon_and_inorganic_carbon_measurements_on_two_certified_reference_materials_using_four_methods_31537717b3.jpg 116w," sizes="100vw" width="2756" height="3698"></p><h5><strong>3.4. Reproducibility tests</strong></h5><p>Having shown that combustion coupled with elemental analysis was the most robust method for measuring OC in pure and diluted standards, the next experiment tested the reproducibility of these protocols over multiple implementations. A dried, ground agricultural soil sample was repeatedly analysed using each method (separate aliquots were measured using LoI at 500 °C and 800 °C, separate untreated aliquots were analysed via EA, separate aliquots were combusted at 500 °C and analysed via EA, and separate acid decarbonations were carried out prior to EA measurements). This required a large amount of starting material, more than was available in the CRMs. Independent external measurement of the soil sample using temperature dependent combustion (Elementar, Germany) gave mean OC&nbsp;=&nbsp;2.50&nbsp;±&nbsp;0.002&nbsp;wt% and IC&nbsp;=&nbsp;1.29&nbsp;±&nbsp;0.008&nbsp;wt% for combustion to 500 °C (n&nbsp;=&nbsp;3), whereas combustion to 600 °C gave OC&nbsp;=&nbsp;2.52&nbsp;±&nbsp;0.075 and IC&nbsp;=&nbsp;1.12&nbsp;±&nbsp;0.010&nbsp;wt% (n&nbsp;=&nbsp;3).</p><div><p>LoI showed differences in mean OC depending on the equation chosen (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#f0010"><span>Fig. 2</span></a>). The conversions of <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#b0050"><span>Craft et al. (1991)</span></a> and <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#b0200"><span>Ouyang and Lee (2020)</span></a> were similar to the independent measurements (2.90&nbsp;±&nbsp;0.05&nbsp;wt% and 2.60&nbsp;±&nbsp;0.07&nbsp;wt% respectively; n&nbsp;=&nbsp;9 for each), but the equations of <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#b0255"><span>Smeaton et al. (2022)</span></a> and van Bemmelen over-estimated OC (4.19&nbsp;±&nbsp;0.05 and 4.21&nbsp;±&nbsp;0.08&nbsp;wt% respectively; n&nbsp;=&nbsp;9 for each). IC estimates using the C/CO<sub>2</sub> mass fraction conversion were higher than the expected value (1.91&nbsp;±&nbsp;0.06&nbsp;wt%, n&nbsp;=&nbsp;9). Note that the relative standard deviation for OC<sub>LoI</sub> was&nbsp;∼&nbsp;1.8%, and 3.2% for IC<sub>LoI</sub>, showing acceptable run-to-run precision.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Organic_Geochemistry_Volume_218_2026_105215_Fig_2_Organic_and_inorganic_carbon_measurements_following_repeated_analysis_of_a_homogenised_soil_sample_via_multiple_methods_c5d62ece0b.jpg" alt="Organic Geochemistry, Volume 218, 2026, 105215: Fig. 2. Organic and inorganic carbon measurements following repeated analysis of a homogenised soil sample via multiple methods. Markers for each method are shown in the legend and are the same as Fig. 1. Small black circles and error bars show the mean and one standard deviation after multiple repetitions of each protocol (n = 9 for LoI, C-EA and AD-EA, n = 3 for TDC)." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Organic_Geochemistry_Volume_218_2026_105215_Fig_2_Organic_and_inorganic_carbon_measurements_following_repeated_analysis_of_a_homogenised_soil_sample_via_multiple_methods_c5d62ece0b.jpg 204w," sizes="100vw" width="2363" height="1815"></p><p>Since OC<sub>C-EA</sub> and IC<sub>AD-EA</sub> were calculated by subtraction from mean TC<sub>EA</sub>, all data from the C-EA and AD-EA methods plotted on a straight line in <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0146638026000902#f0010"><span>Fig. 2</span></a>, representing OC&nbsp;+&nbsp;IC&nbsp;=&nbsp;TC. However, position and scatter along that line varied between the two pre-treatment techniques. OC<sub>C-EA</sub> clustered just higher than the independent measurements using TDC (2.60&nbsp;±&nbsp;0.03&nbsp;wt%, n&nbsp;=&nbsp;9). Propagating the errors in TC and IC gave a combined error estimate of&nbsp;±&nbsp;0.1&nbsp;wt% for the repeated OC<sub>C-EA</sub> measurements. IC<sub>C-EA</sub> was also close to but slightly higher than the TCD results, 1.35&nbsp;±&nbsp;0.03&nbsp;wt%. AD-EA, however, gave mean OC values of 2.00&nbsp;±&nbsp;0.12&nbsp;wt% (n&nbsp;=&nbsp;9) which was more variable run-to-run than the other methods and gave a significantly (p&nbsp;&lt;&nbsp;0.0001) lower mean OC value than the TCD results. Once again, acid decarbonation results suggested that a large amount of organic matter was lost during the acid treatment, tested further in the next section.</p></div><h4><strong>4.3. Conclusions</strong></h4><p>An accurate, precise, efficient, and standardised method for measuring total, organic and inorganic carbon contents of sediment samples is critical for both scientific research and environmental monitoring and reporting and verification. We rigorously tested three methods for measuring carbon contents in soils and intertidal sediments, using certified reference materials and&nbsp;&gt;&nbsp;150 sediment samples. Loss-on-ignition (LoI) is cheap and easy but showed moderate run-to-run variability and, without careful calibration, it is not accurate.</p><p>Elemental analysis (EA) is an accurate and precise method for total carbon (TC) analysis. Measuring organic and inorganic carbon via EA requires pre-treatment of the sample, and this study tested both acid decarbonation and combustion preparation techniques. Acid decarbonation led to significant and variable organic carbon loss, meaning that true organic carbon concentrations are likely higher than those measured following acidification. Combustion pre-treatment was shown to efficiently remove organic matter, leading to accurate and precise results, and we would recommend making organic carbon measurements in this way.</p></div></div></div></div></div>

Comparing loss-on-ignition, acid decarbonation and combustion elemental analysis for measuring organic carbon concentrations – recommendations for best practice

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Mestrelab Mnova Gears – Fraction Analysis software

The tool will evaluate the number and size of peaks present in each fraction, match and assign your target peak, calculate its purity, then score and report the results automatically.

<h3><strong>Automated evaluation of collected elution fractions for decision making</strong></h3>
<p>To pool or not to pool? This may be a tricky question when more than one fraction has been collected for your sample during preparative chromatography.</p>
<p><strong>Fraction Analysis</strong> will help you answer it quickly by <strong>automating the analysis of fractions</strong> and suggesting the most appropriate action to take. The tool will evaluate the <strong>number and size of peaks</strong> present in each fraction, match and <strong>assign</strong> your <strong>target peak</strong>, <strong>calculate its purity</strong>, then score and <strong>report the results automatically</strong>. After Fraction Analysis, you will be able to quickly review the results dashboard and pass the selected fraction to downstream quality control processes.</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_Gears_Fraction_Analysis_software_Improve_your_chromatography_outcome_by_taking_informed_decisions_on_pooling_b5ede04d20.jpg" alt="Mestrelab Research: Mnova Gears - Fraction Analysis software: Improve your chromatography outcome by taking informed decisions on pooling, or otherwise, the eluate fractions!"/></p>
<blockquote>
<h3><a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwskm"><strong>Visit MestreLab Research Mnova Gears – Fraction Analysis product page to learn more!</strong></a></h3>
</blockquote>
<h3><strong>Fraction Analysis Benefits</strong></h3>
<ul>
<li>Huge <strong>time savings on spectral data analysis</strong> and preparation of <strong>professional-looking reports</strong> with the results</li>
<li><strong>Reduce the risk of pooling</strong> a pure eluate fraction with a poor-quality one</li>
<li>Bring <strong>insight into the results</strong> and decide whether to <strong>stick to the suggested action or manually override</strong> it</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Best_Method_software_2_8cff8a724b.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Fraction Analysis software."/></p>
<h3><strong>Fraction Analysis Features</strong></h3>
<ul>
<li><strong>Automated data ingestion, processing, analysis, and report generation</strong></li>
<li><strong>Powerful scoring</strong> based on peak number, size, and target mass purity</li>
<li><strong>Flexible analysis</strong> options</li>
<li><strong>Color coded</strong> dashboards and tables with analysis <strong>results</strong></li>
<li><strong>Automatic</strong>, data-driven <strong>suggestion for</strong> subsequent <strong>action</strong> (to keep and QC, or dispose of or review the elution fraction)</li>
<li><strong>Possibility to override</strong> the automatically generated results</li>
<li>Summary <strong>CSV output</strong> with results that can be used as input files for the next-stage analysis</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_Gears_Fraction_Analysis_software_1_d59b34f8a9.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears - Fraction Analysis software."/></p>
<h3><strong>Purification Workflow</strong></h3>
<h4><strong>More Automation</strong></h4>
<p>Looking for an enterprise-level solution for improving your purification and data management procedures? Check the <a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwskj"><strong>Best Method</strong></a> and <a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwskq"><strong>Quality Control</strong></a> bricks that also run in full automation, and learn more about our automated databasing solution with Mgears. You have the complete flexibility to combine and adapt these solutions to your standard procedures to reap even more benefits for your organization.</p>
<p><a href="http://www2.mestrelab.com/l/271522/2024-04-10/3p2gsh"><strong>Contact us</strong></a> for more information.</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Best_Method_software_4_f25f63daa7.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Fraction Analysis software."/></p>
<h3><strong>Markets</strong></h3>
<p>Academic, Government &amp; Industrial</p>
<h4><strong>Who should be using Fraction Analysis?</strong></h4>
<p>Organic chemists, analysts, QC experts, and researchers using quantitative chromatographic methods for quality control, concentration/purity determination, or monitoring/optimization of reactions in one of the following markets and applications:</p>
<ul>
<li>Pharmaceutical/Drug development industry</li>
<li>Food &amp; Beverage industries</li>
<li>Personal care and Cosmetics</li>
<li>Fine chemical synthesis industries</li>
<li>Polymer industries</li>
<li>Academic research laboratories</li>
<li>Contract Research Organizations (CROs) offering purification services</li>
<li>Compound purification for subsequent use in studies or commercialization</li>
<li>Isolation of unknown impurities in finished products, natural products, or in the environment for structural disclosure, study, etc.</li>
<li>Chiral separation to remove unwanted enantiomers obtained during organic synthesis</li>
</ul>


Mestrelab Mnova Gears – Chrom QC software

This automation tool will run end-to-end QC workflows for you and deliver decision-enabling reports with all the results you’ll need.

<h3><strong>Automated workflow for high throughput quality control using LC/GC-MS</strong></h3>
<p>Compound quality control can be challenging and time consuming when manual input for processing or result interpretation is needed. If you are an organic chemist, medicinal chemist, formulation scientist, or a quality specialist and want to analyze your compound libraries to assert compound identity and assess purity, Chrom QC is your best ally. This automation tool will run end-to-end QC workflows for you and deliver decision-enabling reports with all the results you’ll need.</p>
<p><strong>Chrom QC</strong> runs on the Gears automation engine, which means that <strong>any LC/GC-MS format can be handled</strong> independently from the instrument software packages. <strong>Data is automatically retrieved</strong> from your directories (in batches or real time), matched to the corresponding molecular structures, formulae, masses, etc., and <strong>analyzed</strong> to <strong>confirm compound identity</strong> and <strong>determine purities</strong>. Custom csv, html, mnova, and PDF <strong>reports</strong> can also be <strong>automatically generated</strong>, and results can be sent directly to your database! Even better, all of this can be achieved with only minimal setup effort!</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_QC_software_All_your_purity_analyses_in_a_single_software_package_ff88cd29f6.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Chrom QC software: All your purity analyses in a single software package!"/></p>
<blockquote>
<h3><a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwskq"><strong>Visit MestreLab Research Mnova Gears – Chrom QC product page to learn more!</strong></a></h3>
</blockquote>
<h3><strong>Chrom QC Benefits</strong></h3>
<ul>
<li><strong>Quality control all your compounds using one software package</strong> that supports all the major proprietary LC-MS data formats – make your quality control independent of the devices used!</li>
<li>Streamline your lot and batch release programs by <strong>automating data processing</strong>, <strong>analysis</strong>, and <strong>report generation</strong></li>
<li>High-quality data in a timely manner to <strong>enhance your lab productivity</strong></li>
<li>Effective <strong>result visualization</strong> with possible <strong>manual review</strong></li>
<li><strong>Save your compound results in your Mnova databases on-the-fly</strong></li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Best_Method_software_2_8cff8a724b.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Chrom QC software."/></p>
<h3><strong>Chrom QC Features</strong></h3>
<ul>
<li><strong>Support to the majority of</strong> <a href="http://www2.mestrelab.com/l/271522/2024-04-10/3p2gs6"><strong>LC/GC-MS data formats</strong></a></li>
<li><strong>Automatic detection and matching of input data</strong> files with provided information</li>
<li><strong>Flexible peak identification</strong> methods using molecular structures, formulae and masses, or peak size</li>
<li>Possible <strong>extraction of multiple traces</strong> for purity and concentration calculations</li>
<li><strong>Automated reporting with customization</strong> options and use of design templates (html, mnova, PDF, csv)</li>
<li><strong>Color-coded plate view</strong> to enable review-by-exception of the results</li>
<li><strong>Manual peak selection</strong> tool for result correction</li>
<li><strong>Automatic result archiving and databasing</strong></li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_QC_software_d27c9333ee.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Chrom QC software."/></p>
<h3><strong>Purification Workflow</strong></h3>
<h4><strong>More Automation</strong></h4>
<p>Looking for an enterprise-level solution for improving your purification and data management procedures? Check the <a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwskj"><strong>Best Method</strong></a> and <a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwskm"><strong>Fraction Analysis</strong></a> bricks that also run in full automation, and learn more about our automated databasing solution with Mgears. You have the complete flexibility to combine and adapt these solutions to your standard procedures to reap even more benefits for your organization.</p>
<p><a href="http://www2.mestrelab.com/l/271522/2024-04-10/3p2gsh"><strong>Contact us</strong></a> for more information.</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Best_Method_software_4_f25f63daa7.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Chrom QC software."/></p>
<h3><strong>Markets</strong></h3>
<p>Academic, Government &amp; Industrial</p>
<h4><strong>Who should be using Chrom QC?</strong></h4>
<p>Organic chemists, analysts, QC experts, and researchers using quantitative chromatographic methods for quality control, concentration/purity determination, or monitoring/optimization of reactions in one of the following markets and applications:</p>
<ul>
<li>Pharmaceutical/Drug development industry</li>
<li>Food &amp; Beverage industries</li>
<li>Personal care and Cosmetics</li>
<li>Fine chemical synthesis industries</li>
<li>Polymer industries</li>
<li>Academic research laboratories</li>
<li>Contract Research Organizations (CROs)</li>
<li>Quality control of synthesized or acquired compounds prior to registration</li>
<li>Quality control of compound collections prior to use in biological assays</li>
<li>Quality control of finished compounds prior release to the market (drugs, food additives, preservatives, etc.)</li>
<li>Quality control for formulation optimization and definition of storage recommendations</li>
</ul>


Mestrelab Mnova Gears – Affinity Screen software

Automated software tool for processing data from affinity selection mass spectrometry assays.

<h3><strong>Automated solution for affinity selection mass spectrometry data processing, interpretation, and hit identification</strong></h3>
<p><strong>Automated software tool for processing data from affinity selection mass spectrometry assays</strong>, where large libraries of compounds are tested against a target protein or other macromolecules (DNAs/RNAs) using a multiplexed approach.</p>
<p>The Affinity Screen software <strong>sorts input data</strong> files, <strong>processes the data</strong>, and <strong>compares the results</strong> from “free” and “bound” states to determine whether a molecule binds to a target or not. It <strong>generates human-readable reports</strong> where hits can be quickly identified and reviewed by experts to confirm positive result.</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Affinity_Screen_software_Analyze_up_to_1_M_compounds_in_a_single_click_ee4ab26bc5.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Affinity Screen software - Analyze up to 1M compounds in a single click!"/></p>
<blockquote>
<h3><a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwskt"><strong>Visit MestreLab Research Mnova Gears – Affinity Screen product page to learn more!</strong></a></h3>
</blockquote>
<h3><strong>Affinity Screen Benefits</strong></h3>
<ul>
<li><strong>Analyze affinity selection MS data from any LCMS instrument</strong>, regardless of the format</li>
<li><strong>Customize and streamline the analysis</strong> process from data pick up to results reporting and archiving</li>
<li><strong>Empower less experienced users</strong> to independently perform affinity selection MS assays and obtain results</li>
<li><strong>Minimize errors and enhance efficiency</strong> by reducing manual input</li>
<li><strong>Accelerate lead discovery</strong> by screening up to 1M compounds with a single click</li>
<li>Maintain <strong>control over data quality</strong> by setting controls and flags for result assessment</li>
<li><strong>Save time on routine and irrelevant data analysis</strong>, enabling a focus on innovation and decision-making</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Best_Method_software_2_8cff8a724b.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Affinity Screen software."/></p>
<h3><strong>Affinity Screen Features</strong></h3>
<ul>
<li><strong>Customizable configuration</strong> for picking up and sorting hundreds of datasets containing data for target-free, +target, and -target samples for each compound mixture with a single click</li>
<li>Flexibility to <strong>define criteria for peak detection and hit scoring</strong></li>
<li>Ability to <strong>review and interact with results</strong>, revise, and recalculate as needed</li>
<li><strong>Traffic light system</strong> indicating the presence or absence of hits in a well</li>
<li><strong>Detailed results for each hit</strong> displayed on a separate page with stacked EICs (Extracted Ion Chromatograms)</li>
<li>Generation of multiple and <strong>customizable outputs</strong>, <strong>automatically archived</strong> (reports can be generated in the user’s desired format, filtering data by target, compound, hit score, etc.)</li>
<li><strong>Results warnings and commenting</strong></li>
<li><strong>Flexible setup</strong> and <strong>robust integration</strong> capability with other laboratory systems</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Affinity_Screen_software_1_9a42987909.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Affinity Screen software."/></p>
<h3><strong>Markets</strong></h3>
<p>Academic, Government &amp; Industrial</p>
<h4><strong>Who should be using Affinity Screen?</strong></h4>
<ul>
<li>Drug discovery laboratories</li>
<li>Natural product research</li>
<li>Food and beverage industries</li>
<li>Personal care and cosmetics</li>
<li>Fine chemical synthesis industries</li>
<li>Polymer industries</li>
<li>Research laboratories</li>
<li>Contract Research Organizations (CROs) and other research service providers</li>
<li>Compound library screening for hit identification and lead discovery</li>
<li>Screening natural compounds, polymer-based biomaterials, food additives, etc., to identify their binding to a target protein</li>
</ul>


SciY Mnova Gears – Chrom Reaction Optimization software

With this new  Automated Software Solution for Chemical Reaction Optimization from Mnova Gears, determining the ideal reaction conditions becomes an easy, hassle-free, and quick task.

<h3><strong>Automated Software Solution for Chemical Reaction Optimization</strong></h3><p>With this new <strong>Automated Software Solution for Chemical Reaction Optimization</strong> from Mnova Gears, <strong>determining the ideal reaction conditions</strong> becomes an easy, hassle-free, and quick task. Chrom Reaction Optimization allows you to <strong>track</strong> a defined set of chemicals across <strong>multiple parallel reactions</strong> to compare their levels and <strong>conclude on the best experimental conditions</strong> to employ.</p><p>Set up your workflow from data pick-up to results drop-off, and scale it up as needed. <strong>Results</strong> are matched to the designed experimental points and are delivered <strong>in many formats</strong> including <strong>graphical visuals</strong> to enable quick and informed decision making.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Reaction_Optimization_software_Automate_data_processes_to_quickly_find_the_safest_most_efficient_c5ed26927d.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Chrom Reaction Optimization software: Automate data processes to quickly find the safest, most efficient, cost-effective synthetic schemes for your reactions."></p><blockquote><h3><a target="_blank" rel="noopener noreferrer" href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwsl1"><strong>Visit Mnova Gears – Chrom Reaction Optimization product page to learn more!</strong></a></h3></blockquote><h3><strong>Chrom Reaction Optimization Highlights</strong></h3><ul><li>Seamless <strong>handling of large chromatography datasets</strong> removing bottleneck related to high throughput experimentation approaches</li><li><strong>Robust and repetitive data management workflows</strong> that will replace the tedious manual processing required for each sample</li><li>Huge <strong>time saving</strong> by enabling review-by-exception strategy</li><li><strong>Control over results quality</strong> and easy detection and correction of errors that may occur during processing and analysis</li><li>Quick and <strong>confident decision making</strong> based on global and <strong>graphical reports</strong> with the analysis results</li><li><strong>Structured analytical data reporting and archiving</strong> to comply with standards</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Reaction_Optimization_software_features_a3c019c8e9.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Chrom Reaction Optimization software features."></p><h3><strong>Chrom Reaction Optimization Features</strong></h3><h4><strong>Fully customizable and reusable analysis methods</strong></h4><h5><strong>Reaction optimization input, data processing, analysis, reporting and results archiving is fully customizable to fit your needs.</strong></h5><p>Reaction optimization <strong>runs with the Mnova Gears</strong> platform and therefore benefits from the <strong>huge flexibility</strong> in input configuration which allows you to <strong>adapt analysis</strong> to your own data organization and formats. Input can come from disk directories or from the instrument in real time acquisition, and can be organized in many different ways. Mgears can be set to recognize and pick up the data for the analysis.</p><h5><strong>On the other hand, analysis options can be customized:</strong></h5><ul><li>Components to track/ignore</li><li>Compound matching options using structure or retention times</li><li>Analysis thresholds and controls, etc</li></ul><p>All analysis options can be saved, shared, and re-used in the future which allows huge time savings and robustness in the process.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Reaction_Optimization_software_Fully_customizable_and_reusable_analysis_methods_ad6b3b966c.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Chrom Reaction Optimization software: Fully customizable and reusable analysis methods."></p><h4><strong>Flag system for warnings about non-conformances</strong></h4><p>Analysis criteria can be defined by experts and colored <strong>flags configured to get warnings</strong> when sample analysis does not fulfill the specified requirements. For instance, a sample can be flagged when no peaks are detected, when component peaks overlap, and/or when RT variation exceeds an acceptable threshold.</p><p>Detecting these non-conformances is crucial to keep control over results quality. You can <strong>review the flagged sample in the Result Viewer</strong> to <strong>investigate</strong> the problem, easily <strong>correct</strong> peak assignments if needed, and <strong>re-analyze</strong> samples to <strong>update the results</strong>.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Reaction_Optimization_software_Flag_system_for_warnings_about_non_conformances_60517716c1.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Chrom Reaction Optimization software: Flag system for warnings about non-conformances."></p><h4><strong>Graphical summary of results and automatic global reports</strong></h4><p>Chrom Reaction Optimization <strong>simplifies decision making</strong> by generating <strong>global and graphical reports</strong> with the analysis results. Reports are generated in <strong>multiple formats</strong>, including a dynamic html format that allows data sorting (increasing or decreasing order) and export to new reports.</p><p><strong>Quantities</strong> of reaction starting materials, products, and other declared compounds are <strong>graphically represented</strong> in charts making it easier to <strong>decide on the best reaction conditions at a glance</strong>!</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Reaction_Optimization_software_Graphical_summary_of_results_and_automatic_global_reports_c5976ac1f6.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Chrom Reaction Optimization software: Graphical summary of results and automatic global reports."></p><h3><strong>Markets</strong></h3><p>Academic, Government &amp; Industrial</p><h4><strong>Who should be using Chrom Reaction Optimization?</strong></h4><p>This Automated Software Solution for Chemical Reaction Optimization is suitable for all Organic, medicinal, and process chemists, in the following market fields:</p><ul><li>(bio)Pharmaceutical / Drug development and manufacturing</li><li>Food &amp; Bev industries / Synthesis of additives, flavors, etc.</li><li>Personal care and Cosmetics industry / Synthesis of preservatives, fragrances, emulsifiers, etc.</li><li>Agrochemical industry/ Synthesis of herbicides, insecticides, etc.</li><li>Polymers industry / Synthesis of new polymers</li><li>Other fine chemicals industries</li></ul>

Wasson GC DHA Hydrocarbon Expert software

DHA analysis easy and simple. Efficient analysis is now even more efficient. Hydrocarbon Expert software.

<p><strong>Wasson-ECE Dragon DHA is a fast, easy to use application for the detailed hydrocarbon analysis of petroleum products by high efficiency gas chromatography. Dragon DHA uses a convenient, graphical interface to provide a one-screen display for visually observing the chromatogram and manipulating the data calculations in order to obtain the optimum results for analysis and data presentation.</strong></p>
<h3><strong>Dragon DHA Includes:</strong></h3>
<ul>
<li><p>Quick database creation.</p>
</li>
<li><p>Fast peak identification and results processing.</p>
</li>
<li><p>“Unknown” tab lists unidentified peaks in order of concentration.</p>
</li>
<li><p>“Unknown indexer” takes the user directly to the unknown peak for identification.</p>
</li>
<li><p>Unique dashboard feature continuously presents the user with all calculated results and instantly recalculates when changes are made.</p>
</li>
<li><p>Hydrocarbon group-type filtering.</p>
</li>
<li><p>Full preview and printing of reports.</p>
</li>
<li><p>Results are bound with chromatographic data for instant retrieval and archiving. </p>
</li>
<li><p>Original files and data are never affected (CFR Part 11/ISO 17025).</p>
</li>
<li><p>Result files are saved as netCDF (.AIA) format files and can be accessed by any third-party application that supports reading .AIA file format.</p>
</li>
<li><p>Result files work as fully functional reference databases.</p>
</li>
<li><p>Full reports are stored with results for easy retrieval without reprocessing.</p>
</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Altium_International_Wasson_Obrazek_1_Diagram_casti_DHA_chromatogramu_s_identifikovanymi_a_neidentifikovanymi_piky_b50386d9b9.jpg" alt="Wasson: Diagram of the part of the DHA chromatogram with identified and unidentified peaks. Hydrocarbon Expert greatly simplifies the identification of components by comparing the measured chromatogram with a reference."/></p>
<h3><strong>Wasson-ECE Dragon DHA Software</strong></h3>
<p>Wasson-ECE Instrumentation Dragon DHA software uses integrated chromatographic data from commercial GC data systems, i.e. <strong>ChromPerfect</strong>, <strong>EZ Chrome</strong>, <strong>ChemStation</strong>. In fact, any GC data system capable of AIA (ANDI) file output is compatible with Dragon DHA.</p>
<h3><strong>Chemical and Physical Property Calculations</strong></h3>
<ul>
<li><strong>Vapor pressure</strong></li>
<li><strong>Oxygenate content</strong></li>
<li><strong>Relative density</strong></li>
<li>Average <strong>molecular weight</strong></li>
<li>Calculated research <strong>octane number</strong></li>
<li><strong>% carbon, % hydrogen</strong></li>
<li>Calculated <strong>bromine number</strong></li>
<li><strong>Mass% and vol%</strong> multi-substituted ring aromatics</li>
<li><strong>Total boiling point distribution</strong></li>
<li>Wt%, vol%, mole% of <strong>group types by carbon number</strong></li>
<li>Wt%, vol%, mole% of <strong>individual components</strong></li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Altium_International_Wasson_Obrazek_5_V_software_lze_porovnavat_neomezeny_pocet_signalu_a_reportu_Srovnani_lze_provest_na_jakekoli_urovni_od_shrnuti_dle_skupin_po_vlastni_vypocty_9c06f36d16.jpg" alt="Wasson: An unlimited number of signals and reports can be compared in the software. Comparisons can be made at any level, from group summaries to custom calculations."/></p>


SIELC HPLC Software - HPLC.cloud

SIELC has developed the first and only HPLC software that is accessible via the cloud.

<h5><strong>Each <a href="https://lcms.labrulez.com/products?instrumentationItems=27&amp;search=SIELC">instrument</a> is connected directly to our secure cloud server via an Ethernet line.</strong></h5>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/SIELC_SIELC_Software_HPLC_cloud_1_441d304d5d.jpg" alt="SIELC: SIELC Software – HPLC.cloud."/></p>
<h5><strong>All instrument parameters are visible and adjustable on the fly from any internet-enabled device. Instrument settings are stored as methods, which can be retrieved and used for specific compounds.</strong></h5>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/SIELC_SIELC_Software_HPLC_cloud_2_f626a8f395.jpg" alt="SIELC: SIELC Software – HPLC.cloud."/></p>
<h5><strong>Multiple samples can be organized in a sequence with various methods. Results can be compared and quantitated:</strong></h5>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/SIELC_SIELC_Software_HPLC_cloud_3_6eb75a29c9.jpg" alt="SIELC: SIELC Software – HPLC.cloud."/></p>
<p>Please see an online example of the separation results <a href="https://chrom.app/share/#/samples/11972/injection/21307/?t=a992fefcdd3647b19f6bed81e182d3d8"><strong>here</strong></a>.</p>
<h5><strong>With your Alltesta and HPLC.cloud free subscription, you can analyze almost any compound from the palm of your hand. For example, you can analyze the dyes that are in your favorite purple sports drink:</strong></h5>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/SIELC_SIELC_Software_HPLC_cloud_4_b8e9abd33a.jpg" alt="SIELC: Separation of Blue 1 and Red 40 dyes in Gatorade Zero – Grape."/></p>
<h5><strong>Alternatively, you can analyze the caffeine content in your morning coffee:</strong></h5>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/SIELC_SIELC_Software_HPLC_cloud_5_f39557543e.jpg" alt="SIELC: Retention of Caffeine."/></p>
<h5><strong>Another option is to separate and analyze the vitamin content in your daily multi-vitamin:</strong></h5>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/SIELC_SIELC_Software_HPLC_cloud_6_bbf8e002a3.jpg" alt="SIELC: Separation of Vitamin C and Vitamin B2."/></p>


Thermo Scientific Qtegra Intelligent Scientific Data Solution Software

The Thermo Scientific™ Qtegra™ Intelligent Scientific Data Solution (ISDS) Software is a software platform built on four pillars.

<p><strong>The Thermo Scientific™ Qtegra™ Intelligent Scientific Data Solution (ISDS) Software is a software platform built on four pillars, designed to deliver a complete solution for laboratories depending on productivity, scalability, and quality results to achieve their goals.</strong></p><h5><strong>Intelligent</strong></h5><p>Built-in intelligence facilitates the <strong>full workflow from sample to results</strong>. Laboratories can be <strong>more reactive and profitable</strong>, with software that facilitates data driven decisions more efficiently.</p><h5><strong>Scientific</strong></h5><p>Developed with scientific integrity, Qtegra ISDS Software delivers high quality, reliable <strong>data that labs can trust</strong>. Data transparency lets laboratory personnel focus on other tasks while ensuring the utmost confidence in scientific collaboration.</p><h5><strong>Data</strong></h5><p>Data is the key to success for all laboratories. Qtegra ISDS Software can help labs excel at efficiently <strong>delivering consistent and relevant results</strong> with extensive tools to effectively acquire and manage data.</p><h5><strong>Solution</strong></h5><p>Laboratories can enjoy the familiarity of common <strong>software across multiple analytical systems</strong> while differentiating their offering through customizable and application specific workflows.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_Thermo_Scientific_Qtegra_Intelligent_Scientific_Data_Solution_Software_2_78dbb0f7f5.jpg" alt="Thermo Fisher Scientific: Thermo Scientific Qtegra Intelligent Scientific Data Solution Software" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_Thermo_Scientific_Qtegra_Intelligent_Scientific_Data_Solution_Software_2_78dbb0f7f5.jpg 217w," sizes="100vw" width="1535" height="1101"></p><h4><strong>Routine analysis</strong></h4><p>High-throughput production and contract testing laboratories benefit from the assistance and economy imparted through <strong>Qtegra ISDS Software</strong>. The design facilitates integration in a growing lab ecosystem, while <strong>intuitive workflow features</strong>, <strong>interference management </strong>and <strong>pertinent data visualization</strong> lets laboratories acquire and interpret data confidently, quickly, and with ease. Laboratories performing routine testing can ensure profitability through productivity, quality data, and right first-time analysis.</p><h4><strong>Scientific research</strong></h4><p>Researchers looking to push the boundaries of innovation in their field can focus intently on science, confident in the knowledge that Qtegra ISDS Software provides <strong>flexibility of customized configurations with multiple acquisition modes</strong> and <strong>data processing tools</strong> to probe and access new data. Within a framework that is exceptionally easy to set up and switch between configurations, Qtegra ISDS Software enables research labs with multiple users to focus on the data rather than the analysis.</p><h4><strong>Regulated industries</strong></h4><p><strong>Food, environmental and pharmaceutical QA/QC </strong>are amongst the sectors that are constantly being challenged to meet rising standards of quality and to comply with rigorous regulatory requirements, whether they be analytical or procedural. Qtegra ISDS Software recognizes these challenges and includes the necessary tools for laboratories to rapidly meet their compliance goals.</p><h4><strong>Integrated lab assistant saves time, simplifies sample preparation, and intelligently assists data analysis.</strong></h4><ul><li>Lab is <strong>quickly alerted to QC anomalies</strong> and samples above Maximum Allowable Concentrations.</li><li>Integrated, flexible <strong>QA/QC protocols</strong> minimize failures and prevent costly re-runs.</li><li>Intuitive <strong>color-coding of data and reports</strong> aids faster interpretation and decision making.</li><li><strong>Calculations</strong> are transparently applied in real time and can be audited easily.</li><li><strong>Prescriptive sample dilutions</strong> save labor and mitigate errors.</li><li><strong>Intelligent uptake and rinses</strong> optimize throughput and limit carryover challenges.</li><li>Intelligent <strong>over-range autodilution of high concentration samples</strong> automatically generates usable data without user input or delays</li></ul><h4><strong>It’s not just about finding answers, it’s about finding the right answers</strong></h4><p>Qtegra ISDS Software helps labs <strong>achieve consistently accurate results</strong> through Interference Management. Many analytical techniques are prone to interferences that are difficult to remove. Qtegra ISDS Software can help <strong>identify and automatically mitigate interferences</strong><br>with full visibility.</p><p><strong>The Reaction Finder method development assistant for Thermo Scientific™ TQ-ICP-MS analyzers</strong> intelligently selects the optimal measurement mode settings based on method analytes, removing the complexity from TQ technology and dramatically decreasing method development time.</p><p><strong>Interelement correction (IEC) for the Thermo Scientific™ iCAP™ PRO Series ICP-OES</strong> provides the ability to correct for interferences based on intensity or concentration and conform with regulatory methods, such as EPA Method 200.7.</p><h4><strong>Gain deeper insights and accelerate innovation with the flexibility of different data evaluation modes and specific workflows.</strong></h4><h4><strong>IRMS Chromatogram</strong></h4><p>Enjoy simple and reliable <strong>compound-specific IRMS or trace elemental speciation</strong> with a fully integrated workflow including chromatographic device control and dedicated chromatographic data processing.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_Thermo_Scientific_Qtegra_Intelligent_Scientific_Data_Solution_Software_IRMS_Chromatogram_7b0a3b5376.jpg" alt="Thermo Fisher Scientific: Thermo Scientific Qtegra Intelligent Scientific Data Solution Software - IRMS Chromatogram" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_Thermo_Scientific_Qtegra_Intelligent_Scientific_Data_Solution_Software_IRMS_Chromatogram_7b0a3b5376.jpg 245w," sizes="100vw" width="615" height="331"></p><h4><strong>Laser ablation</strong></h4><p>Expand capabilities in spatial and depth characterization with solutions to <strong>integrate laser ablation systems</strong> and <strong>split-flow analysis</strong> with third-party plug-ins and laser ablation specific data evaluation.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_Thermo_Scientific_Qtegra_Intelligent_Scientific_Data_Solution_Software_Laser_ablation_63e97c2a0a.jpg" alt="Thermo Fisher Scientific: Thermo Scientific Qtegra Intelligent Scientific Data Solution Software - Laser ablation" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_Thermo_Scientific_Qtegra_Intelligent_Scientific_Data_Solution_Software_Laser_ablation_63e97c2a0a.jpg 245w," sizes="100vw" width="613" height="338"></p><h4><strong>Single particle</strong></h4><p>Explore the expanding fields of <strong>single cell and nanoparticle analysis</strong> with automated workflows and dedicated sample handling packages.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_Thermo_Scientific_Qtegra_Intelligent_Scientific_Data_Solution_Software_Single_particle_72be4bfa52.jpg" alt="Thermo Fisher Scientific: Thermo Scientific Qtegra Intelligent Scientific Data Solution Software - Single particle" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_Thermo_Scientific_Qtegra_Intelligent_Scientific_Data_Solution_Software_Single_particle_72be4bfa52.jpg 245w," sizes="100vw" width="615" height="329"></p><h4><strong>How do you manage large volumes of data in your laboratory?</strong></h4><p>Leverage data management and flexible and intuitive data processing tools within Qtegra ISDS Software to excel at delivering consistent data on time.</p><h5><strong>Data security</strong></h5><p>Be confident with the knowledge that <strong>all data is secure and encrypted, yet easily accessible</strong>. The Qtegra ISDS Software LabBook concept ensures the whole analytical workflow from samples to results is stored in one secure container.</p><h5><strong>LIMS integration</strong></h5><p>Complete analysis descriptions can be <strong>directly imported into Qtegra ISDS Software</strong>, eliminating additional user input. Full results, both analytical and metadata, are immediately available after analysis for rapid turnaround of results.</p><h5><strong>Data visualization</strong></h5><p>Access relevant data quickly, with flexibility to dig deeper when needed, enabling quicker decisions and efficiency.</p><h5><strong>Enhanced LabBook query</strong></h5><p>Combine data across <strong>LabBooks</strong> for method validation, long-term performance, or finding relationships and gaining deeper insights into data.</p><h5><strong>Flexible data export</strong></h5><p>Export data <strong>in the format you need</strong> for archiving, reporting, or further data processing and interrogation.</p><h5><strong>Comprehensive data reporting</strong></h5><p><strong>Automated report generation</strong> makes data management effortless. <strong>Customize report formats</strong> to fit with the needs of your customers.</p><h5><strong>Data management</strong></h5><p><strong>Store and manage data</strong> effortlessly with an intuitive file browser.</p><h5><strong>User management</strong></h5><p>Control access for <strong>up to 5 user levels </strong>with comprehensive user management.</p>

Mestrelab Research Chrom SST (System Suitability Testing) software

Chrom SST is a tool designed to automate System Suitability Testing data processing and analysis. It compares SST data to predefined specifications and provides actionable insights on instrument performance.

<p><strong>Automating data analysis for System Suitability Testing</strong></p><p><strong>Chrom SST is a vendor-agnostic tool </strong>designed to <strong>automate System Suitability Testing (SST) data processing and analysis</strong>. It compares SST data to predefined specifications and provides actionable insights on instrument performance.</p><h4><strong>Benefits</strong></h4><ul><li><strong>Integrates with various instruments</strong>, offering flexibility and scalability</li><li>Centralizes data for easy dashboarding enabling <strong>performance monitoring and preventive maintenance</strong></li><li>Enhances lab productivity and instrument uptime by allowing <strong>scheduling and automation of analyses</strong></li><li>Provides accurate and easy-to-interpret results, <strong>reducing manual effort and errors</strong></li></ul><h4><strong>Features</strong></h4><h5><strong>Simplified and Intuitive UI</strong></h5><p><strong>Chrom SST</strong> features a user-friendly interface designed to streamline the setup and execution of analyses, making it accessible even to non-experts. The intuitive layout ensures users can quickly perform essential tasks without requiring extensive training.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Chrom_SST_Automating_data_analysis_for_System_Suitability_Testing_2_537f61b491.jpg" alt="Mestrelab Research Chrom SST: Simplified and Intuitive UI" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Chrom_SST_Automating_data_analysis_for_System_Suitability_Testing_2_537f61b491.jpg 245w," sizes="100vw" width="736" height="427"></p><h5><strong>Automated Evaluation and Customization</strong></h5><p>The tool a<strong>utomates the evaluation of system suitability data</strong> against predefined specifications, delivering precise pass/fail outcomes. With robust customization options, users can tailor methods to their specific requirements and reuse them effortlessly, enabling faster setups and ensuring consistent, reliable results.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Chrom_SST_Automating_data_analysis_for_System_Suitability_Testing_097ef6b122.jpg" alt="Mestrelab Research Chrom SST: Automated Evaluation and Customization" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Chrom_SST_Automating_data_analysis_for_System_Suitability_Testing_097ef6b122.jpg 245w," sizes="100vw" width="736" height="427"></p><h5><strong>Enhanced Data Presentation</strong></h5><p><strong>Chrom SST</strong> includes a results dashboard and a comprehensive error-handling system. Clear messages and visual flags help identify and resolve system failures promptly, ensuring dependable and accurate performance assessments.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Chrom_SST_Automating_data_analysis_for_System_Suitability_Testing_3_9cdf4f6d7b.jpg" alt="Mestrelab Research Chrom SST: Enhanced Data Presentation" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Chrom_SST_Automating_data_analysis_for_System_Suitability_Testing_3_9cdf4f6d7b.jpg 245w," sizes="100vw" width="736" height="427"></p><h5><strong>Versatile Output Formats</strong></h5><p>Chrom SST supports <strong>various output formats</strong>, including Mnova files, PDFs, CSVs, and JSON, ensuring seamless interoperability with third-party tools. This versatility enables data centralization, visualization, and advanced analytics, empowering labs to fully leverage their data’s potentia.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Chrom_SST_Automating_data_analysis_for_System_Suitability_Testing_4_8c7bae67dd.jpg" alt="Mestrelab Research Chrom SST: Versatile Output Formats" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Chrom_SST_Automating_data_analysis_for_System_Suitability_Testing_4_8c7bae67dd.jpg 245w," sizes="100vw" width="736" height="427"></p>

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><strong>Extension for Detailed Hydrocarbon Analysis. It allows the determination of individual components in spark ignition engine fuels.</strong></div></div></div></div></div></div><div><div id=""><div><div><div><div><div><p>DHA Extension brings you the ability to calculate the properties of the samples directly in the chromatography software with the complete workflow of <strong>data acquisition</strong>, <strong>peak calibration</strong>, <strong>DHA calculations</strong> based on supported norms and reporting. These methods are often referred to as <strong>PONA</strong>, <strong>PIONA</strong>, <strong>O-PON</strong>A, etc.</p><p>Calculations in the <strong>DHA Extension</strong> currently support the <strong>ASTM D-6730</strong> standard and methods developed by <strong>Dani Instruments SA</strong>.</p></div></div></div></div></div></div></div><p><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"></p><p>You can create an <strong>additional custom method</strong> based on your own laboratory condititions or we can implement a standard method as part of the DHA extension at your request.</p><p>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>.</p><p>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"><strong>Clarity</strong></a>.</p><p>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).</p><p><strong>The DHA Extension is an optional fully integrated addition to </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/999"><strong>Clarity software</strong></a><strong>. 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:</strong></p><p><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"></p><h5><strong>p/n A33</strong></h5><ul><li>includes general ASTM-D6730 standard method and the possibility to create custom method.</li></ul><h5><strong>p/n A331</strong></h5><ul><li>includes additional methods developed by DANI Instruments S.p.A</li></ul><h3 data-start="49" data-end="78"><strong data-start="53" data-end="76">Norms specification</strong></h3><h4 data-start="80" data-end="102"><strong data-start="85" data-end="100">ASTM D-6730</strong></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"><strong data-start="309" data-end="326">Custom Method</strong></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><p><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"></p><h4><strong data-start="452" data-end="475">ASTM D-6730 by DANI</strong></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"><strong data-start="585" data-end="617">ASTM D 2421-02 and D 2598-02</strong></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><strong data-start="731" data-end="758">Extension specification</strong></h4><ul data-start="761" data-end="911"><li data-start="761" data-end="782"><strong data-start="763" data-end="776">Part No.:</strong> A33</li><li data-start="783" data-end="911"><strong data-start="785" data-end="806">Related products:</strong><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><p><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"></p>

Waters waters_connect software for Quantitation

Dominate your data, accelerate your workflows, and achieve absolute confidence in your compliance with the waters_connect for Quantitation software solution.

<div><div id="title-d9d0111cb7" data-locator="title-with-text"><h3><strong>Dominate your data</strong></h3></div></div><div><div id="text-fbc7e520e6" data-locator="text"><p><strong>Balancing productivity and accuracy can often feel like a tightrope walk, especially as workflows become more complex with expanding compound lists. Manual processes, inconsistent results and regulatory compliance concerns, can all contribute to bottlenecks that slow down your lab’s efficiency.</strong></p><p>Dominate your data, accelerate your workflows, and achieve absolute confidence in your compliance with the <strong>waters_connect for Quantitation software solution</strong>. Revolutionizing how you process, review, and report data, your compliance-enabled solution will take command of your data and empower you to spend less time on difficult manual processes and more time making fast, informed decisions to advance your science.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_waters_connect_for_Quantitation_The_MS_Quan_app_is_integrated_with_the_waters_connect_workflow_and_utility_apps_to_provide_a_seamless_efficient_workflow_for_quantitation_5a8779a387.jpg" alt="Waters: waters_connect for Quantitation: The MS Quan app is integrated with the waters_connect workflow and utility apps to provide a seamless, efficient workflow for quantitation." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_waters_connect_for_Quantitation_The_MS_Quan_app_is_integrated_with_the_waters_connect_workflow_and_utility_apps_to_provide_a_seamless_efficient_workflow_for_quantitation_5a8779a387.jpg 234w," sizes="100vw" width="1024" height="682"></p><h4><strong>Unmatched benefits for your lab</strong></h4><div><div data-locator="layoutcontainer-"><div><div id="text-ac6a0745c1" data-locator="text"><ul><li><strong>50% faster data review:</strong> Spend more time on science, less on manual review with the Exception Focused Review functionality</li><li><strong>Efficient batch processing:</strong> Seamlessly manage high sample volumes</li><li><strong>Report results effortlessly:</strong> On your <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products?manufacturerItems=5&amp;search=xevo"><strong>Xevo tandem quadrupole family</strong></a></li><li><strong>Ease of use: </strong>Intuitive system interface minimizes training requirements</li><li><strong>Compliance-enabled:</strong> Meet industry regulations such as 21 CFR Part 11 and ISO standards</li><li><strong>Integrated workflows:</strong> Enhance connectivity with streamlined LIMS and mixed-system networking for streamlined operations</li></ul></div></div><div><div id="text-939762e6f1" data-locator="text"><h4><strong>Recommended Use</strong></h4><p>For laboratories performing quantitative analysis that require efficient processing of large sample batches, reduced data review time, and adherence to compliance standards.</p><h3><strong>Advanced visualization</strong></h3><p>Simplify complex data interpretation with advanced visualization tools. Exception Focused Review functionality, lets you set customizable rulesets, quickly spot trends, and instantly identify outliers, enabling faster, data-driven decisions.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_waters_connect_for_Quantitation_Advanced_visualization_4f34501146.jpg" alt="Waters: waters_connect for Quantitation: Advanced visualization." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_waters_connect_for_Quantitation_Advanced_visualization_4f34501146.jpg 245w," sizes="100vw" width="1460" height="819"></p><div><div id="text-e5c015d2f3" data-locator="text"><h3 data-locator="modal-title"><strong>Take control of your data</strong></h3><p>Dominate your data with waters_connect for Quantitation. Designed to simplify your lab operations, the dynamic, user-friendly interface ensures effortless navigation, while one-click processing handles even the largest datasets with ease. With centralized access to reports, methods, and sample lists via a secure Oracle Database, you can quickly uncover critical insights and make confident, data-driven decisions faster than ever.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_waters_connect_for_Quantitation_Take_control_of_your_data_96563b6d5a.jpg" alt="Waters: waters_connect for Quantitation: Take control of your data." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_waters_connect_for_Quantitation_Take_control_of_your_data_96563b6d5a.jpg 234w," sizes="100vw" width="1024" height="682"></p><h3><strong>Accelerated analytical workflows, zero compromises</strong></h3><p>Analyzing large sample batches? No problem. The Acquisition Method Editor is an automatic optimization and processing tool designed to save time and reduce transcription error when creating your acquisition and processing method and processing method.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_waters_connect_for_Quantitation_Accelerated_analytical_workflows_zero_compromises_c8ff142bf3.jpg" alt="Waters: waters_connect for Quantitation: Accelerated analytical workflows, zero compromises." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_waters_connect_for_Quantitation_Accelerated_analytical_workflows_zero_compromises_c8ff142bf3.jpg 234w," sizes="100vw" width="1024" height="682"></p><h3><strong>Confidence in compliance</strong></h3><p>Confidently align LC-MS/MS workflows to global regulations and standards, such as 21 CFR part 11 and ISO, using the compliance-enabled waters_connect for Quantitation software. Enhance data integrity through the robust Oracle relational database backbone, which provides robust method version control, traceability, and comprehensive audit trails.&nbsp;Bolster regulatory-driven LC-MS/Ms workflows by combining data integrity with productivity through mixed-system data networks and LIMS connectivity.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_waters_connect_for_Quantitation_Reduce_the_burden_of_data_integrity_with_software_that_facilitates_accurate_traceable_and_secure_records_fb809b433f.jpg" alt="Waters: waters_connect for Quantitation: Reduce the burden of data integrity with software that facilitates accurate, traceable, and secure records." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_waters_connect_for_Quantitation_Reduce_the_burden_of_data_integrity_with_software_that_facilitates_accurate_traceable_and_secure_records_fb809b433f.jpg 234w," sizes="100vw" width="1024" height="682"></p><h3><strong>Advancing PFAS, Pharmaceutical, and Food Safety Analysis Applications</strong></h3><h4><strong>PFAS analysis</strong></h4><p>Achieve precision and productivity in <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=5&amp;search=PFAS"><strong>PFAS testing</strong></a> with software designed for ease of use and compliance. waters_connect for Quantitation helps laboratories meet stringent regulatory requirements while managing complex sample matrices with ease.</p><h4><strong>Pharmaceutical analysis</strong></h4><p>Confidently quantify pharmaceutical analytes from discovery to manufacturing QC with waters_connect for Quantitation. Streamline LC-MS/MS analysis, enhance productivity, and ensure data integrity with compliance-enabled analytical workflows generating the results that support drug development, regulatory submissions and audits.</p><h4><strong>Food and environmental safety</strong></h4><p>Streamline testing for multiresidue <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=5&amp;search=pesticides"><strong>pesticides</strong></a>, <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=5&amp;search=mycotoxin"><strong>mycotoxins</strong></a>, and <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=5&amp;search=veterinary+drugs"><strong>veterinary drugs</strong></a> with efficient workflows that maximize throughput without compromising quality. Analyze complex samples quickly and confidently</p><h3><strong>Your Scalable, Compliance-Enabled Solution</strong></h3><p>Built on the waters_connect Informatics Platform, waters_connect for Quantitation empowers analytical labs to achieve faster, more robust outcomes. Its scalable, secure design supports seamless integration with existing Waters software and partner solutions, ensuring future-ready performance.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Waters_waters_connect_for_Quantitation_Core_capabilities_of_the_waters_connect_Platform_22c5991e08.jpg" alt="Waters: waters_connect for Quantitation: Core capabilities of the waters_connect Platform." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Waters_waters_connect_for_Quantitation_Core_capabilities_of_the_waters_connect_Platform_22c5991e08.jpg 153w," sizes="100vw" width="1059" height="1082"><br>&nbsp;</p></div></div></div></div></div></div></div></div>

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