July 12, 2022 | News & Notices Using AI to Support Working Practice Reforms at Research Sites
Release of Peakintelligence for GCMS: AI Software for GC-MS/MS

Peakintelligence for GCMS Software Window

Peakintelligence for GCMS Software Window

Shimadzu released Peakintelligence for GCMS, optional software for triple quadrupole gas chromatograph mass spectrometers (GC-MS/MS). This software is equipped with proprietary new algorithms developed using artificial intelligence (AI). With this software, anyone can easily analyze GC-MS/MS results. This will lessen the workload and reform working practices at research sites.

The conventional data analysis process has some issues. For example, users themselves are required to find the appropriate peak*1 detection parameters*2 for each analysis, which takes time. Also, because the parameters are chosen subjectively by the user, the results obtained vary depending on individual expertise. In addition, sufficient analysis accuracy is not always obtained, even in data analyses by AI software. In contrast, the AI algorithms integrated into this software perform automatic, high-accuracy detection of the peaks appearing frequently in the graph (chromatogram) of the measurement results obtained by GC-MS/MS. The software eliminates the need for the user to configure the parameters and provides data analysis accuracy on par with that achieved by an experienced user, even for trace samples. As a result, the workload of the user, including the optimization and manual correction of the parameters, is reduced to approximately 1/4. In addition, variability due to the parameters adopted by each user and inconsistent results have been eliminated, leading to a more standardized workflow. This promotes working practice reforms at research sites and allows the user to focus on more creative endeavors. The Osaka University Shimadzu Omics Innovation Research Laboratories contributed to the creation of training data for this software.

At Shimadzu, we are continuing with research and development of AI technology, and are pursuing the incorporation of AI algorithms in all Shimadzu analytical instruments. AI technology will heighten the working efficiency of a wide range of users and support working practice reforms.


1. Easy Data Analysis with Shorter Work Times

Visually checking and revising the voluminous analysis results obtained from GC-MS/MS requires patience, concentration, and time. With Peakintelligence for GCMS, confirmation of just the data analysis results is sufficient, so the time required for data analysis per sample is shortened to approximately 1/4 the conventional amount (assuming 475 components in one sample). This software was evaluated using data analyzed with Smart Metabolites Database™ Ver. 2*3, a database supporting metabolite measurements via GC-MS/MS (patent pending). In the future, the fields of application will expand to include cell culture and residual pesticide analysis, which produce voluminous analysis results requiring data analysis.

2. Support for Low-Concentration Samples

Peakintelligence for GCMS can detect peaks correctly even in complicated chromatograms that are difficult for conventional algorithms. By changing the algorithm, it is possible to detect even trace compounds (patent pending).

3. Accuracy on Par with Experienced Users

Peakintelligence for GCMS provides at least a 90 % match to analysis by an experienced user. The algorithms developed using AI will accelerate working practice reforms at research sites.


*1 Peaks: Peak-shaped areas in the chromatogram (graph of measurement results) obtained by a chromatograph, analytical instrument. Their height and area indicate the amount of a compound present.

*2 Parameters: Conditions for detecting the starting point and ending point of peaks

*3 Smart Metabolites Database Ver. 2: This is software for measuring metabolites via GC-MS/MS. Simply select the measurement targets from the compounds registered in the database. The analysis conditions and procedures are then created automatically.


For more details, visit
Peakintelligence for GCMS