News

Shimadzu Corporation has developed Peakintelligence Ver. 2.1 (hereinafter “Ver. 2.1”) software for triple quadrupole liquid chromatograph mass spectrometers (LC-MS/MS). This software is equipped with algorithms developed using artificial intelligence (AI). Sale is scheduled to start worldwide in late December 2021.

This version is the successor to Peakintelligence Ver. 2 (hereinafter “Ver. 2”), released in July 2020. The AI algorithms integrated into this software automatically detect peaks^*1 appearing frequently in the data analysis window (chromatogram) for the measurement results obtained by LC-MS/MS.

The conventional data analysis process has some issues. For example, users themselves are required to find the appropriate peak 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. The AI algorithms integrated into this software eliminate the need for users to configure parameters, a world’s first, while providing high-accuracy^*3 results on par with those of experienced users. This reduces the workload of users by 2/3. 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 users to focus on more creative endeavors.

With the algorithms established in Ver. 2 as the base, usability has been improved, so there is no limit to the applications supported by Ver. 2.1. In addition, a free demo license for one year is provided when purchasing an LC-MS/MS system, so all LC-MS/MS users can easily experience the effectiveness of AI for themselves. We wish users to experience the contribution of this technology to standardization and heightened efficiency so that they will consider introducing it into their workflow.

This product was developed in collaboration with Fujitsu Limited. The Osaka University Shimadzu Omics Innovation Research Laboratories contributed to the creation of training data and product evaluation. Our goal at Shimadzu is to improve the operational efficiency for users of all Shimadzu analytical instruments by accumulating research and development related to AI technology.

*1 Peaks: Peak-shaped areas in the chromatogram (graph of measurement results) obtained by an 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 Accuracy: Probability that an appropriate peak detection result will be obtained as viewed through the eyes of a user experienced with LC-MS/MS systems

Features

1. Relevant to More Users

Ver. 2 was specific to the data obtained with the Method Package for Primary Metabolites and the Method Package for Residual Pesticides. However, we have confirmed the validity of the software with a variety of applications, and Ver. 2.1 can now be used as all-purpose software with no limitations on the applications supported. This enables use by a wide range of customers.

2. More Accessible and Easier to Use

The trouble of renewing the license annually has been eliminated. Once the license has been purchased, it can be used for many years. In addition, in order to increase the opportunities for users to try this software, a free one-year demo license is granted as standard whenever a Shimadzu LC-MS/MS system is purchased.

3. Accuracy on Par with Experienced Users

With Peakintelligence Ver. 2.1, the AI has been trained on a great deal of teaching data, including flat baselines and other hard-to-analyze data, enabling more accurate data analysis than with Ver. 2.

In addition, the AI used has been trained with feature extraction techniques developed by Fujitsu for imparting the analytical know-how of experienced users. As a result, in terms of accuracy, the software provides at least a 90 % match to analysis by an experienced user.

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Peakintelligence Ver. 2