Without Quantem
Compounds are identified, but their concentrations remain unknown.
Contaminant quantification
for suspect and non-target screening
Detected a peak and identified a compound, but missing concentration to assess toxicity? With Quantem, estimate concentrations without the need for specialized methods or standards. Make next decisions faster.
With Quantem
Identified compounds are quantified with Quantem.
References
Quantem – A Prioritization Tool for Suspect and Non-Target Screening
When analyzing your samples for safety, you must evaluate contaminants like pesticides, pharmaceuticals, their transformation products, etc. to assess toxicological risks. Using suspect or non-target screening is an effective approach, allowing you to detect peaks and identify compounds holistically. However, estimating the concentration from MS signals of close-eluting or similar compounds or using single point calibration can result in errors as large as tens of millions of times, making it challenging to assess the actual risk accurately.
Before you invest in standards for calibration and embark on time-consuming method development, turn to Quantem. Our software utilizes a robust computational model, derived from tens of thousands of measurements, to swiftly estimate the concentration of any small compound with an average error of 3 times. This accuracy provides sufficient certainty to promptly determine the next steps, including whether detailed quantification of the suspect compound is necessary, or whether Quantem estimation indicates that the concentration is too low to pose a risk.
Universal
Estimate concentration for any detected contaminant.
Fast
Concentration estimation is done in minutes which allows fast decision-making.
Easy to use
The tool is easy and intuitive, which makes it user-friendly for any lab member.
3 Million estimations made
All you need for Quantem
You will not have to make any extra analysis, just the data you already have.
Analyte Structure
Structure of your suspect compound.
Analysis results
Retention time and peak area of the detected compound.
Analysis Conditions
Solvent, additives and gradient program details used in this analysis.
Tailoring compounds
Data of any 5 compounds with know concentration measured with the same method (e.g. QA/QC mix).
Team
Dr. Jaanus Liigand
Jaanus is undoubtedly a world-leading expert in ionization efficiencies and has over ten years of experience in data science. As the mastermind behind Quantem software, he leads our business development and continuously enhances our concentration estimation model. Outside of work, Jaanus’s dedication to marathon running exemplifies his persistence and determination, qualities he also applies to professional challenges.
Mari Ojakivi
Mari leads the operational and marketing strategies at Quantem, skillfully managing everything from visuals, copywriting and social media to day-to-day operations. With a background in analytical chemistry and mass spectrometry, she is also assisting sales. Mari also manages finances and is the heart of the team by organizing team-building events. Her passion for folk dancing strengthens her team spirit, making her essential in building a collaborative workplace.
Dr. Karl Kaupmees
Karl Kaupmees bridges the gap between research and technology with a strong background in analytical chemistry and expertise in handling big data. Holding a PhD in chemistry focused on solvent effects and molecular modeling, and currently completing a Master’s in IT specializing in data science and software product management, Karl leads our product strategies and makes sure our products are cutting-edge, robust and easy to use.
Dr. Piia Liigand
Piia is our industry advisor, having hands-on experience with Quality Control and Quality Assurance mostly in the pharmaceutical industry. With insider insights working in the intersection of product development and business, she brings us valuable advice in business development. What is more, during her PhD she expanded the Quantem model applications to biological matrices, connected positive and negative mode ESI.
Prof. Dr. Anneli Kruve
Anneli is a world-leading expert in the fundamentals of mass spectrometry, combining her deep knowledge with machine learning approaches to build novel solutions for chemists worldwide. As our academic advisor, she provides critical insights into scientific advancements. She is a Professor at Stockholm University, a prestigious ERC Consolidator Grant holder and in 2018 named to the Top 40 Under 40 Power List by the Analytical Scientist.
Frequently Asked Questions
Does Quantem work with my MS instrument?
Yes, Quantem model takes into account the variability between instruments making the prediction result specific to every client. This is established since Quantem Model is developed and tested on many different intruments including Agilent, Thermo, Waters, Sciex and Bruker.
Does Quantem work with my LC/MS method?
Yes, Quantem model takes into account the variability between analysis methodologies making the prediction result specific to your analysis. This is established since Quantem Model is developed and tested under many different conditions.
Quantem Model is applicable for:
- All common eluent compositions, both in terms of organic modifiers and additives;
- Both positive and negative mode ESI;
- Gradient elution, including different flow rates from nanoflow up to 1mL/min.
Does Quantem work for my samples?
Yes, Quantem model takes into account the variability between analytes and samples making the prediction result specific to your analysis. This is established since Quantem Model is developed and tested in different matrices with thousands of diverse analytes.
Quantem Model is applicable for:
- Numerous types of analytes with logP from -10 to +10 and molar mass below 1500 Daltons;
- Different matrices, e.g. biological samples (urine, plasma, etc.), food samples (cereal, etc.), environmental samples, plant-based materials, etc..
How to choose tailoring compounds?
For the quantification with Quantem, you will need 5 compounds with known concentration that are measured under the same conditions as the analytes. We recommend to choose 5 or more compounds that are evenly divided over the chromatogram and have as different ionization efficiency (IE) values as possible. The frequency of measuring these compounds (e.g every run/day/week) depends on your application. You can choose and use your in-house compounds, or we can provide a mixture that suits your needs.
Do I need to know the exact structure of the compound?
Yes and no.
Yes, Quantem model uses SMILES code to predict the concentration, thus you will have to know the structure of the compound.
But, if you have several structure candidates, you can calculate the concentration for all of them without any meaningful time-loss.