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

Scientific article

Science and research

Everything from the world of analytical chemistry in one place. We connect people in solving their problems. At Labrulez you will find all the necessary information easily, quickly and clearly. Stop searching and start finding.

LabRulez

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 Sync

ChromaTOF Sync co-processes Pegasus BT GC–MS sample sets to generate a single unified peak table, enabling cleaner deconvolution, trend analysis, and confident non-target data interpretation.

ChromaTOF Sync is an advanced peak-finding and data alignment solution designed for sample sets acquired on LECO Pegasus BT series GC–MS systems. By extending ChromaTOF’s proven peak-finding algorithms and deconvolution capabilities, Sync enables multiple samples to be processed together, generating a single, unified peak table for the entire sample set.This collective approach allows laboratories to move beyond isolated sample evaluation toward true sample-set intelligence. Compiled chemical information supports comprehensive non-target data review, making it easier to identify similarities, differences, and trends across complex datasets.<h4>How ChromaTOF Sync Works</h4>The Pegasus GC–MS platform produces exceptionally information-rich datasets. However, extracting meaningful insights from large sample sets can be challenging without specialized tools. ChromaTOF Sync addresses this by co-processing BT data, leveraging shared chemical information across all samples to align peaks, refine deconvolution, and generate one consolidated peak table.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/LECO_Chroma_TOF_Sync_Analyza_dat_GC_TOFMS_1eeb398516.jpg" alt="LECO: ChromaTOF Sync" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_LECO_Chroma_TOF_Sync_Analyza_dat_GC_TOFMS_1eeb398516.jpg 245w," sizes="100vw" width="1133" height="555">By using the full context of the dataset, Sync delivers results that are greater than the sum of individual analyses. Users benefit from cleaner deconvoluted spectra, improved peak alignment, clearer trend identification, and integrated statistical tools that accelerate confident data interpretation.<h4>Advanced Data Processing and Visualization</h4>ChromaTOF Sync was developed and validated using real-world experimental datasets. Retention time shifts, difficult peak shapes, and wide analyte dynamic ranges are automatically corrected and aligned, simplifying downstream review.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/LECO_Chroma_TOF_Sync_Analyza_dat_GC_TOFMS_2_aeb513cd50.jpg" alt="LECO: ChromaTOF Sync" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_LECO_Chroma_TOF_Sync_Analyza_dat_GC_TOFMS_2_aeb513cd50.jpg 245w," sizes="100vw" width="416" height="150">The interactive application interface provides:<ul><li>Combined peak tables for the full sample set</li><li>Overlaid chromatograms for direct comparison</li><li>High-quality deconvoluted mass spectra</li><li>Interactive plots highlighting peak shape, repeatability, and trends</li><li>Spectral filters and visualization tools for monitoring chemical behavior across samples</li></ul>These features enable efficient exploration of complex datasets without manual reconciliation of individual files.

Products from category Software and libraries focused on GC/TOF - page 1

Related content

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

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

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