5735 GW, Aarle-Rixtel  - The Netherlands  | +31492745710 | sales@mswil.com

Cerno MassWorks Rx GC/ID

Fully Automated and Highly Confident GC/MS Compound ID

New Version 5.0!

GC/ID™ is an advanced, vendor agnostic software solution that enhances the performance of your GC/MS library search and compound identification process. It is designed to validate the search results automatically, resulting in dramatically improved ID accuracy and efficiency. With Cerno’s GC/ID, you can expect a more streamlined and accurate workflow, leading to rapid and confident outcomes in your research and analysis.

MassWorks Rx logo

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. 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.


FeatureBenefit
Vendor AgnosticCompatible with all GC/MS systems.
Forward SearchUses industry-standard NIST library search.
Reverse SearchUsed for automatic match quality check and mixture detection.
Retention Index (RI) MatchConfirms correct compound, eliminates incorrect matches.
Auto | External RI CalibrationEasy and flexible RI calibration with or without standards.
Accurate Mass Formula ConfirmationAdditional compound confirmation, aids to ID compounds not in library.
Composite ScoringMixture Detection & Deconvolution | Library Search | Retention Index | Accurate Mass.
Full Spectrum DeconvolutionReduces false spectral matches, resolves co-eluting compounds.
Colored HighlighterCombines all the above metrics to identify the “True” answer.
PDF/Excel ReportsEasily create hyperlinked PDF reports or directly paste to Excel.
Custom LIMS ReportPowerful Python scripting allows for easy and flexible LIMS integration.
Python ScriptingPython scripting can customize the product to your needs.
NetCDF File FormatNew support for NetCDF file format in addition to most native vendor formats.
64-bit ApplicationUp 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:

  1. 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.
  2. 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.
  3. 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.


For more information:

For more information on Cerno MassWorksRx GC/ID (incl. instruction video’s, webinars, etc.), visit our online library.

Rx GC/ID V5.0 Brochure:

For more information on Cerno Bioscience, click here.