Break free from limitations with AI Quantitation software
In collaboration with Mass Analytica, SCIEX presents AI Quantitation software, a software solution that transforms raw mass spectrometry data into decision-ready results with intelligent automation that accelerates method development, data processing, and endpoint generation.
Enable faster decisions from complex data, automatically.
The challenge isn't generating data. It's turning data into decisions.
Modern ADME and discovery laboratories generate data efficiently, but scientists still spend valuable time optimizing compounds, reviewing peaks, validating results, performing QC checks, and managing spreadsheet-based workflows. As throughput demands increase, these manual steps can slow candidate progression and delay critical decisions.
- Accelerate mass spectrometry data analysis workflows with AI-driven automation and intelligent data processing. Transform complex LC-MS datasets into clear, actionable insights with minimal manual intervention.
- Eliminate downstream data-processing bottlenecks that slow compound evaluation and scientific decision-making.
- Reduce time spent on data review, calculations, and workflow optimization while improving laboratory efficiency.
- Enable scientist to focus on interpreting results, advancing promising candidates, and driving innovation.
Maximum productivity through data-to-decision automation
Transform raw MS data into quantitative ADME endpoints while boosting productivity, consistency, and reproducibility
- Automated endpoint calculations
- Review-by-exception approach
- Reduced manual interaction and human error
- Customizable reporting
Reduce time spent on workflow optimization
Reduce dependence on manual compound-specific optimization
- AI-driven MRM prediction from chemical structures or formulas
- Optimized fragment selection and summation for better quant results
- Reduced manual compound optimization
- Helps less experienced users achieve success
Enable faster learning and decision-making throughout discovery
Accelerate the DMTA cycle
- Faster endpoint generation
- Earlier candidate evaluation
- More compounds assessed in less time
A highly efficient interface and workflow for transporter assays. Customizable flags for transport and efflux parameters enable easy review by exception.
An intuitive and flexible interface for microsomal or hepatic stability workflows. Intrinsic clearance parameters, time points and chromatograms - all in one interface.
Actionable insights with AI Quantitation software
A new level of automation, providing data-to-endpoint analysis for HT-ADME workflows.
Working with wiff2 data generated by SCIEX OS software, AI Quantitation software offers:
- Default templates for the calculation of ADME parameters (clearance, t1/2, permeability, etc)
- A convenient Excel-like interface to easily define your own end-point calculations
- Review-by-exception tools allow for the automated approval of compounds that meet defined QC values
- Easy export of results
Leverage intelligent algorithms and automation to eliminate the manual components of absolute quantitation data processing.
Leveraging SCIEX SWATH acquisition or MRM-HR:
- Easily process all compound data using a single processing method
- Customize the linear dynamic range to meet your needs, whether directed toward LLOQ or ULOQ
- Automated dynamic range adjustments
- Automatically sum fragment ions for optimal sensitivity and selectivity
- Automate and streamline multiple fragment assessment to gain maximum sensitivity and selectivity for quantitative assays
AI Quantitation software: molecular structure and mass spectral data quality driven processing of high-resolution mass spectrometry for quantitative analysis
Kevin Bateman, Retired Pharmacokinetics, Pharmacodynamics and Drug Metabolism Expert
MRM compound optimization can be a complex and time-consuming exercise. In particular, for in vitro ADME screening where hundreds of compounds need to be optimized daily, the conventional approach of optimizing compounds for MRM analysis can represent a significant bottleneck.
AI Quantitation software leverages MRM transition prediction to address these challenges, revolutionizing transition selection and method development. The software can build an MRM prediction model that predicts the product ions of compounds based on a user-defined training set of chemical structures. Using machine learning, it employs a Learning-to-rank model to predict product ions, eliminating resource-intensive experimental optimization.
Leverage your own MRM data to build a model that is relevant to your research
The software incorporates user data to build a predictive model based on compounds that are most relevant to your workflow. Simply import chemical structure files and associated MRM data to improve performance of the predictive model.
Model performance
This model was originally developed via a collaborative effort between Mass Analytica and BMS in the publication "Development of a Predictive Multiple Reaction Monitoring (MRM) Model for High-Throughput ADME Analyses Using Learning-to-Rank (LTR) Techniques." This model, using a dataset comprised of 5757 compounds provided by BMS, was applied to real-world HT-ADME samples. "Valid stability and permeability data were generated for 97% of compounds when employing predicted transitions."
Chemical monitoring becomes automated and effortless.
As vast quantities of high-throughput data are generated from Echo® MS+ workflows, AI Quantitation software provides an interactive well-plate view of the trending data, enabling you to gain valuable insights and make informed decisions.
Automation
AI Quantitation software provides tools to automate the data processing workflow. Using an API and scripting, the software can be configured to scan a file folder and wait for new SCIEX .wiff2 data files. When a new file appears, the software will automatically start processing the data according to a predefined workflow, storing the results in a database for subsequent review.
Be the first to take a quantitative leap
Discover how AI Quantitation will serve your lab and smash data processing bottlenecks. Sign up now for more information and/or to arrange a demonstration of the software.