Robustness and accuracy improvement of data processing with 2D neural networks for transient absorption dynamics
文献情報
Ruixuan Zhao, Daxin Wu, Jiao Wen, Qi Zhang, Guanglei Zhang, Jiebo Li
To achieve the goal of efficiently analyzing transient absorption spectra without arbitrary assumption and to overcome the limitations of conventional methods in fitting ability and highly noised backgrounds, it is essential to develop new tools to achieve more accurate and robust prediction based on the intrinsic properties of a spectrum even under strong noise. In this work, Lasso regression and neural network were combined to achieve an effective fitting. Compared to the conventional global fitting method, our network could automatically determine the exponential form on each wave unit, in which the accuracy was as high as 97%. Thereafter, the lifetime with the corresponding amplitude ratio could be easily predicted by the neural network on each wave unit. This kind of prediction is difficult to achieve by global fitting due to the limitation of computational resources. Furthermore, more accurate fitting even under weak signals could be achieved for the mean square error (MSE) decreasing by more than 100 times on average compared to conventional global fitting methods. Attributed to its improved accuracy and robustness, our developed algorithm could be readily applied to analyze time-resolved transient spectra.
関連文献
Dynamics of charge transport and recombination in ZnO nanorod array dye-sensitized solar cells
Alex B. F. Martinson, James E. McGarrah, Mohammed O. K. Parpia, Joseph T. Hupp
DOI: 10.1039/B610566A
Toward an integrated computational approach to CW-ESR spectra of free radicals
Antonino Polimeno
DOI: 10.1039/B607998A
Scalar relativistic calculations of hyperfine coupling tensors using the Douglas–Kroll–Hess method with a finite-size nucleus model
Elena Malkin, Irina Malkin, Olga L. Malkina, Vladimir G. Malkin, Martin Kaupp
DOI: 10.1039/B607044B
Quantitative chirality synchronization in trifluoroethanol dimers‡
Tina Scharge, Thomas Häber, Martin A. Suhm
DOI: 10.1039/B609868A
Protein-bound chromophoresastaxanthin and phytochromobilin: excited state quantum chemical studies
Leif A. Eriksson
DOI: 10.1039/B605682B
IRMPD spectroscopy of metal-ion/tryptophan complexes
Nick C. Polfer, Jos Oomens, Robert C. Dunbar
DOI: 10.1039/B603665A
Detection of hydrogen bonding in solution: A 2H nuclear magnetic resonance method based on rotational motion of a donor/acceptor complex
Nathaniel K. Szymczak, Alan B. Oelkers, David R. Tyler
DOI: 10.1039/B608147A
こちらもおすすめ
(S)-四氢呋喃-3-羧酸の物理化学的性質は何ですか?
CAS番号168395-26-4の(S)-四氢呋喃-3-羧酸は、白色の結晶が特徴的な性質を持ちます。分子量は128.08であり、水に溶けやすく、アルコールなど...
塩基性硫黄化合物1,3-ジメチル-1-[5-(三氟甲基)-1,3,4-硫杂环己二酮-2-基]尿素を含む廃棄物はどのように処理すべきですか?
塩基性硫黄化合物1,3-ジメチル-1-[5-(三氟甲基)-1,3,4-硫杂环己二酮-2-基]尿素を含む廃棄物は、専門的な廃棄処理施設で焼却処理を行うべきです。ま...
インドリジン-2-カルボン酸は安全ですか?
インドリジン-2-カルボン酸は一般的に安全ですが、過度に濃い状態では刺激性があります。取り扱いには適切な防護具を使用し、直接触れや吸入を避ける必要があります。
5-甲基-2-(3-ピリジニル)-1,3-テイゾール-4-オールの市場動向や研究トレンドはどうですか?
5-甲基-2-(3-ピリジニル)-1,3-テイゾール-4-オールは、医薬品や農薬、および合成化学の分野において研究が進められています。市場動向としては、化学物質...
4,4',4''-(嘧啶-2,4,6-三基)三苯甲醛はどのように保存すればよいですか?
4,4',4''-(嘧啶-2,4,6-三基)三苯甲醛は、密閉容器に保管し、避けておくことが重要です。室温で保管し、直射日光を避けてください。
(3aR)-1,3,3-トリフェニルテトラヒドロ-3H-ピロロ[1,2-c][1,3,2]-オキザボロロールについて、適用される法規ガイドラインは何ですか?
(3aR)-1,3,3-トリフェニルテトラヒドロ-3H-ピロロ[1,2-c][1,3,2]-オキザボロロールは、GHS(国際危険物識別ルール)の分類が適用されま...
6-(4-氯苯氧基)吡啶-3-胺の代替品はありますか?
6-(4-氯苯氧基)吡啶-3-胺の代替品としては、他の芳香族アミン化合物や類似の除草剤が考えられます。ただし、他の化合物と同様に、代替品の選択には安全性と効果性...
3-フェニル-3,4-ジヒドロ-2H-1,4-ベンゾキサジンを取り扱う際の実験室安全事項は何ですか?
3-フェニル-3,4-ジヒドロ-2H-1,4-ベンゾキサジンを取り扱う際は、防塵マスク、ゴーグル、ゴム手袋を使用し、ドラフトチャンバー内で作業することを推奨しま...
掲載誌
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














