Cerno MassWorks Rx GC/ID

Fully Automated and Highly Confident GC/MS Compound ID

Introducing GC/ID 5.1!

Improve efficiency and save time for science with GC/ID, a powerful and fully automated application that provides quick and accurate identification, confirmation, and quantitation of both Target and unknown compounds.

Did you know that in some cases, instrument vendor software may incorrectly identify up to 25% of the compounds in a run using library search alone? Yes, you are not alone. So why spend hours on your GC/MS data analysis, when you can now do your routine analysis in just minutes with greater accuracy than ever before?

GC/ID Expert System: Fully Automated and Highly Confident GC/MS Compound ID makes everyone an expert.

Automate your workflow and save valuable time.
Improve the accuracy and confidence in your results.
A Vendor-Neutral Solution, our patented technology works with all instrument data from any GC/MS vendor.

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GC/ID 5.1 Features

Enables non-n-alkane standards for RI Calibrations: Running a validation standard that could be used for automatic RI calibration? No problem with AutoRIX.
Manual Peak Editing: The new manual peak editor allows users with the ability to override automatic peak picking, adjust baselines, and modify spectral averaging regions, offering greater control over data analysis.
Enhanced User Interface: GC/ID 5.1 introduces an improved user interface experience, simplifying finding and setting of key parameters.
Targeted Analysis: The ability to mark and filter target compounds streamlines workflows and focuses analysis on compounds of interest.
User Library Expansion: Users can now seamlessly add spectra and RI data from their runs directly to a NIST User Library, facilitating the creation of custom libraries for specialized applications.
Performance and Stability Improvements: GC/ID 5.1 is a 64-bit application, resulting in faster operation (up to 70%) and enhanced stability.

Challenges with Library Search
Despite its huge popularity, library search results are often ambiguous and in some instances can fail to produce any useful results. There are several reasons, including unresolved chromatographic peaks (mixtures), column bleed and background interferences, the spectral similarity of closely related compounds, or the absence of the compound in the library. As a result, it’s essential to explore alternative search strategies to ensure you get the results you’re looking for rapidly and with confidence.

Built in Analytical Expertise
Confident Unknown ID typically requires a high degree of user expertise and can be tedious and time-consuming. Typical tools available to the analyst to address these challenges include:

Accurate high confidence results
Composite Scoring™ combines library search, RI matching, accurate mass formula confirmation, and advanced deconvolution of each and every peak.

GC/ID is the only processing software that incorporates “Composite Scoring” in a fully automated system that is fast and easy to use, turning every analyst into an expert. The results are processed and presented in a way that enables any analyst to review and interpret runs in minutes instead of hours.

Feature	Benefit
Vendor Agnostic	Compatible with all GC/MS systems.
Forward Search	Uses industry-standard NIST library search.
Reverse Search	Used for automatic match quality check and mixture detection.
Retention Index (RI) Match	Confirms correct compound, eliminates incorrect matches.
Auto \| External RI Calibration	Easy and flexible RI calibration with or without standards.
Accurate Mass Formula Confirmation	Additional compound confirmation, aids to ID compounds not in library.
Composite Scoring	Mixture Detection & Deconvolution \| Library Search \| Retention Index \| Accurate Mass.
Full Spectrum Deconvolution	Reduces false spectral matches, resolves co-eluting compounds.
Colored Highlighter	Combines all the above metrics to identify the “True” answer.
PDF/Excel Reports	Easily create hyperlinked PDF reports or directly paste to Excel.
Custom LIMS Report	Powerful Python scripting allows for easy and flexible LIMS integration.
Python Scripting	Python scripting can customize the product to your needs.
NetCDF File Format	New support for NetCDF file format in addition to most native vendor formats.
64-bit Application	Up to 70% faster with greater stability.

Powerful but Easy Retention Index Verification

Retention Index is perhaps the most powerful metric for confirming a library search ID. Many compounds have very similar spectra, but significantly different RIs, in particular, isomers. However, utilizing RI has traditionally been tedious and, without RI values for all library spectra, frustrating. That has all changed with modern libraries (e.g., NIST20, NIST23) with nearly 100% RI coverage using experimental and accurately calculated RI by AI (Artificial Intelligence) modeling. Even if the library does not have RI values, GC/ID can calculate them from the structures as needed. This is a game changer.

Just as importantly, for calibrating the GC for RI, GC/ID makes it effortless using its patented Auto RI™ technology, which automatically calibrates the GC from the sample itself. You can even process previously acquired data and enhance the results with RI, all without separate RI calibration standards. For those samples which may require a separate calibration, GC/ID makes it easy to fully calibrate the GC with a simple n-alkane sample, or even your standard system suitability mixture.

Accurate Mass for Benchtop GC/MS

High resolution accurate mass instruments such as TOF or Orbitrap can help confirm unknowns by formula ID. They can also help to determine the structures of compounds not in the library by identifying the formula of the molecular ion and the fragment ions. GC/ID brings those capabilities to the benchtop single quad through its published and patented, award winning TrueCal™ technology

To achieve better mass accuracy and confirm the identification of molecular ion and fragment ion formula, run your instrument in Profile mode instead of Centroid mode. At the end of the run, briefly turn on the tune gas (PFTBA), and GC/ID will automatically calibrate your single quad. This results in up to 100 times better mass accuracy and, more importantly, up to 99.9% spectral accuracy. For compounds not in the library, formula ID is a valuable tool towards proposing possible structures. The technology applies to all MS instrumentation, from routine benchtops to state-of-the-art high-resolution instruments.

The “Full Spectrum” Peak Deconvolution

Co-eluting chromatographic peaks remain a frequent challenge for nearly every GC/MS analysis. Unlike most “conventional” deconvolution algorithms, which use only a few resolved m/z ions to locate potential coeluting peaks (eXtracted Ion Chromatograms (XIC)), GC/ID uses a patented, “Full Spectrum” Deconvolution (FSD) approach for improved performance and accuracy. This is a multi-step process based on sound statistical methods. An initial “mixture” screening using Principal
Component Analysis (PCA) is used to reliably estimate the number of “components” (compounds) included in a chromatographic peak or group of peaks. This step reduces the typical overfitting that can produce erroneous spectra and false IDs when using XIC based approaches. Traditional deconvolution methods often generate “false” spectra, which can severely impact the accuracy of
compound identification and mislead analysts. FSD has a number of advantages over traditional deconvolution:

Superior quantitation of the underlying peaks using full spectrum fit since the full spectrum is integrated under the peak curve, not just a single ion, the best approach for the quantitative analysis of unknown compounds.
Automatic background correction is “free” due to the matrix algebra used as it becomes a static “residual”, no need to manually or automtically try to identify and subtract “baseline” spectra.
Finally, any deconvolution math will fail if the compounds elute too closely. For these cases, Cerno’s Search Mixture Deconvolution (SMD) steps in to identify and resolve them.

Target and non-Target semi-Quant

Powerful new semi-Quant features have been added to Version 5 including target and non-target analysis. Even co-eluting peaks can be accurately quantified thanks to GC/ID’s “Full Spectrum” deconvolution feature. Target compounds are confidently identified with “Composite Scoring”, minimizing errors and accelerating review. Peaks can be quantitated by multiple internal standards. Those below an established reporting limit can be filtered from the results table to simplify review.

Targets, surrogates, and internal standards are color coded and tagged to allow the analyst to focus on what’s important.

But, every lab is different, that’s where the power of GC/ID’s powerful Python scripting can provide the perfect fit to accelerate your laboratory workflow. The scripting tools also allow easy LIMS integration and custom reporting. Finally, since GC/ID is vendor agnostic, it can work with all your GC/MS systems, regardless of the instrument manufacturer or generation.