Automated Rapid Organic-Solvent-Free Metabolomics via Arrow–GC–MS: An Optimized Green Workflow for Human Plasma Profiling

Coupling micro-flow liquid chromatography with Q-Orbitrap high-resolution mass spectrometry for greener, comprehensive pesticide residue analysis in fruits and vegetables

Size distribution and elemental analysis of fine particles from Li-ion battery cell fire

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LECO ChromaTOF Identification Grading System

ChromaTOF Identification Grading System assigns confidence scores to GC×GC-HRTOFMS identifications using accurate mass, spectra, fragments, and retention indices for faster, defensible results.

<h3>Bring the power of accurate mass and confidence to compound identification</h3>The LECO Identification Grading System™ (IGS™) is designed to simplify and accelerate data review by clearly indicating how confident you can be in each compound identification. By consolidating all available chemical evidence into a single, intuitive grading metric, IGS enables users to quickly justify identifications, report results with confidence, and make informed decisions on next analytical steps.IGS is tightly integrated with data generated by the Pegasus GC-HRT 4D platform and is especially powerful for non-targeted workflows, where large numbers of unknown or partially known compounds must be evaluated efficiently and objectively.<h3>Key Features</h3>The Identification Grading System leverages the full chemical information content produced by GC×GC-HRTOFMS to strengthen confidence in “unknown unknown” identification.Each compound identification is assigned a grade based on four independent criteria:<ul><li>Presence and accurate mass of the molecular ion</li><li>Presence and strong spectral similarity score from a curated reference library</li><li>Accurate mass agreement of chemically reasonable fragment ion formulae associated with the library hit</li><li>Retention index agreement with the corresponding library entry</li></ul>The resulting numerical grade provides an immediate, transparent indicator of identification confidence—the higher the grade, the stronger the supporting evidence.<h3>Theory of Operation</h3>The full potential of confident identification is realized through the combined capabilities of comprehensive two-dimensional gas chromatography (GC×GC) and high-resolution time-of-flight mass spectrometry (TOFMS).GC×GC separates co-eluting species that would otherwise interfere with spectral interpretation, producing significantly cleaner mass spectra. High-resolution TOFMS delivers accurate, unskewed mass spectra across the entire chromatographic peak, including extremely narrow second-dimension peaks. When combined with advanced deconvolution, this results in exceptionally high-quality spectral information.Developed in response to the challenges highlighted by the U.S. EPA’s Non-Targeted Analysis Collaborative Trial (ENTACT), IGS directly addresses the time-consuming and subjective nature of traditional data review. It provides a systematic, evidence-based approach to filtering large result sets and focusing attention on the most reliable identifications.<h4>Practical Impact in Non-Target Analysis</h4>In GC×GC-TOFMS datasets from the EPA ENTACT challenge, unfiltered deconvolution can yield thousands of tentative identifications. Applying the IGS filter dramatically reduces this number, immediately highlighting the most confident matches and allowing analysts to focus on true unknowns with high priority.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/LECO_Identification_Grading_System_3_9b33a4d091.jpg" alt="LECO: Identification Grading System" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_LECO_Identification_Grading_System_3_9b33a4d091.jpg 245w," sizes="100vw" width="513" height="120">In blind ENTACT samples, IGS correctly identified approximately 80% of known compounds introduced into the sample, demonstrating that the combination of GC×GC separation and high-resolution TOFMS is essential for high-confidence non-target identification.

LECO ChromaTOF® Tile analytical software

ChromaTOF Tile enables rapid, statistically robust GC×GC-TOFMS data comparison using tiled heatmaps, reducing false positives and cutting data mining from days to minutes.

Turn Your Data into ChemistryThe volume of GC×GC-TOFMS data can quickly become overwhelming. Thousands of analytes across multiple tables may require months of pixel-level data mining, often complicated by false positives caused by normal chromatographic variation.ChromaTOF Tile fundamentally changes how GC×GC data are compared and interpreted. Instead of evaluating individual pixels, the software statistically compares tiled regions of chromatograms. Truly significant differences rise immediately to the surface—allowing you to focus on chemical meaning rather than data hunting.<blockquote>“ChromaTOF Tile is an enabling technology that has reduced our peak picking time from 10 days to 10 minutes.”</blockquote><h3>Designed for Sample Group Differentiation</h3>Integrated heatmap tables provide instant visual feedback on relative intensities and variance. ChromaTOF Tile highlights differences between two or more sample classes, including:<ul><li>Biomarkers distinguishing healthy vs. diseased samples</li><li>Off-odor detection in food quality control</li><li>Environmental samples upstream/downstream of contamination sources</li><li>Petroleum samples from different geographic origins</li><li>Any complex GC×GC comparison where class differentiation matters</li></ul><h3>Key Features</h3><ul><li>Stand-alone software designed to work in conjunction with <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/41">ChromaTOF</a></li><li>Rapid statistical comparison of GC×GC data sets</li><li>Exportable tables and plots for efficient reporting</li><li>Clean, library-searchable spectra generated from tiling</li><li>Approximate trend quantification using tile areas</li><li>Reduced false positives from chromatographic misalignment</li></ul><h3>Theory of Operation</h3>The challenge: Comparing large sets of GC×GC chromatograms is slow and alignment-sensitive, often taking weeks or months even with automated tools.The solution: In collaboration with Robert Synovec, ChromaTOF Tile applies Fisher ratios to partition chromatograms into regions (“tiles”). Instead of pixel-by-pixel comparison, corresponding tiles are averaged and statistically evaluated.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/LECO_Chroma_TOF_Tile_analytical_software_816a8a7705.jpg" alt="LECO ChromaTOF® Tile analytical software" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_LECO_Chroma_TOF_Tile_analytical_software_816a8a7705.jpg 245w," sizes="100vw" width="854" height="462">The result is a set of intuitive heatmaps that immediately direct attention to regions of high variance and high analytical relevance—without altering the underlying data.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/LECO_Chroma_TOF_Tile_analytical_software_2_c3c8abd476.jpg" alt="LECO ChromaTOF® Tile analytical software" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_LECO_Chroma_TOF_Tile_analytical_software_2_c3c8abd476.jpg 245w," sizes="100vw" width="1045" height="566">

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