多种条件的不确定性意识学习作为简化保留时间预测的框架,以加速方法开发
Armen G Beck1, Gwenyth Jones2, Andrew Singh1
1Analytical Research & Development, MRL, Merck & Co., Inc., Rahway, New Jersey 07065, United States.
Analytical chemistry
|February 2, 2026
概括
我们开发了MC-Retention,这是一种新的AI模型,可以在各种条件下预测液体染色学保留时间. 这通过减少分析化学家的选时间和资源来加速方法开发.
科学领域:
- 分析化学 分析化学
- 计算化学计算化学
- 科学中的人工智能.
背景情况:
- 液体色谱 (LC) 对于分析复杂混合物至关重要.
- 在LC中对方法的选和开发是耗时且资源密集的.
- 准确预测保留时间对于高效的LC方法优化至关重要.
研究的目的:
- 引入基于图形的神经网络的不确定性意识,用于预测LC保留时间.
- 为了加速LC方法选和开发的过程.
- 为了减少优化LC分离条件所需的时间和资源.
主要方法:
- 开发了MC-Retention,一种使用基于图形的神经网络的多种条件保留时间模型.
- 将显式列和缓冲区描述符纳入模型.
- 在8个LC条件下选的480个分析物的新数据集上训练模型.
主要成果:
- 在交叉验证过程中获得了0.86的总R2和15.5秒的平均绝对误差 (MAE).
- 对于在单列化学上选择性训练的分析物来说,证明了50%的误差减少 (R2=0.95,MAE=8.2秒).
- 成功确定了分离氨基酸键形成反应组件的最佳条件.
结论:
- MC-Retention显著减少了用于LC方法选和开发的时间和资源.
- 该模型为保留时间预测提供校准的不确定性估计.
- MC-Retention提供了一种强大的工具,可以加速色谱学分析方法的优化.
相关概念视频
The Uncertainty Principle
31.9K
Werner Heisenberg considered the limits of how accurately one can measure properties of an electron or other microscopic particles. He determined that there is a fundamental limit to how accurately one can measure both a particle’s position and its momentum simultaneously. The more accurate the measurement of the momentum of a particle is known, the less accurate the position at that time is known and vice versa. This is what is now called the Heisenberg uncertainty principle. He...
31.9K
Uncertainty in Measurement: Reading Instruments
52.0K
Counting is the type of measurement that is free from uncertainty, provided the number of objects being counted does not change during the process. Such measurements result in exact numbers. By counting the eggs in a carton, for instance, one can determine exactly how many eggs are there in the carton. Similarly, the numbers of defined quantities are also exact. For example, 1 foot is exactly 12 inches, 1 inch is exactly 2.54 centimeters, and 1 gram is exactly 0.001 kilograms. Quantities...
52.0K
Self-Awareness and Its Effects
316
Self-awareness is a psychological state in which the individual becomes the focal point of their attention. This inward focus transforms the self into an object of contemplation and assessment, influencing how individuals perceive their actions and their alignment with personal and societal standards.Triggers and Contexts for Self-AwarenessSelf-awareness can be activated by external stimuli that make individuals visually or audibly aware of themselves, such as mirrors, cameras, or recordings.
316
Altered States of Awareness
1.1K
Altered states of consciousness represent significant deviations from one's normal mental state. These deviations can range from subtle changes in awareness to profound transformations in perception, thought processes, and sensory experiences. Altered states of consciousness can be triggered by various factors, including drug use, meditation, hypnosis, illness, or even intense fatigue.
The ingestion of substances like stimulants or hallucinogens leads to chemical alterations in the brain...
The ingestion of substances like stimulants or hallucinogens leads to chemical alterations in the brain...
1.1K
Subconsciousness and No Awareness
711
The concept of subconscious awareness refers to the processing of information below the level of conscious thought, which significantly influences both behaviors and decisions. It is also known as waking subconscious awareness. This complex level of cognition operates without the direct awareness of the individual, facilitating rapid and simultaneous handling of multiple information streams.
An illustrative example of subconscious processing is its role in problem-solving. Often, individuals...
An illustrative example of subconscious processing is its role in problem-solving. Often, individuals...
711
Uncertainty in Measurement: Accuracy and Precision
101.2K
Scientists typically make repeated measurements of a quantity to ensure the quality of their findings and to evaluate both the precision and the accuracy of their results. Measurements are said to be precise if they yield very similar results when repeated in the same manner. A measurement is considered accurate if it yields a result that is very close to the true or the accepted value. Precise values agree with each other; accurate values agree with a true value.
101.2K


