JP7473341B2 - 反応スクリーニング及び最適化装置並びにその方法 - Google Patents
反応スクリーニング及び最適化装置並びにその方法 Download PDFInfo
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Description
様々な実験例を行うことが可能であり、当該実施の形態は、1秒当たり1つの反応オーダー(まで、又はそれ以上)の速度で反応混合物の分析(及びプリンティング)を示す。図11A~11Bは、様々な実施の形態に係る、実験例を示す。実験例は、溶媒の供給を有効にするために用いられ、標準の分析プラクティスを用いて、分注サブシステムによる溶媒の供給を校正する、ことを含む。
(条件)
T:25C、50C、70C、90C、130C、170C。
t:15min、127.5min、240min。
B=1.4*A、7.8*A、14.1*A。
A:34μL合計内へ5mL。
Claims (20)
- 反応スクリーニング及び反応条件を最適化する装置であって、
個別に選択可能かつ互いに分離可能な複数の反応容器を備える基板と、
様々な反応条件を定義する実験デザインパラメータに応じて、複数の反応混合物について、前記複数の反応容器に試薬を供給するように構成及び配置される分注サブシステムと、
前記複数の反応容器内において、前記様々な反応条件に応じて、前記複数の反応混合物の複数の反応を行うように構成及び配置される少なくとも1つの反応器モジュールと、
前記反応が開始した後に、前記複数の反応容器内に含まれる組成を分析するように構成及び配置された分析サブシステムであって、前記分析は、1秒当たり1つの反応オーダーの速度で行われる分析サブシステムと、
実験デザインパラメータに基づいて、前記複数の反応容器を、前記分注サブシステム近傍の位置から前記少なくとも1つの反応器モジュールへと選択的かつ個別に移動させるように構成及び配置される自動化サブシステムと、
前記複数の反応に対するフィードバック制御のために前記分注サブシステム及び前記自動化サブシステムに前記実験デザインパラメータを提供し、前記分析サブシステムから受信した組成の分析及び前記様々な反応条件に基づいて、目標とする最終生成物についての最適な反応条件を識別するように構成及び配置される制御回路と、
を備えることを特徴とする装置。 - 前記制御回路は、先の反応結果と、前記分析サブシステムに記憶される最適な反応生成物とを比較に基づいて、複数の追加の反応についての前記様々な反応条件を調整し、修正された実験デザインパラメータとして前記調整した様々な反応条件を前記分注サブシステム及び前記自動化サブシステムに提供することで、前記フィードバック制御を提供するように構成及び配置され、
前記1秒当たり1つの反応オーダーの速度は、1秒当たり1つの反応まで、の速度を含む、
ことを特徴とする請求項1に記載の装置。 - 前記様々な反応条件は、異なる期間、異なる温度に露出することを含み、
前記反応容器は、互いに個別にかつ独立して選択可能および移動可能であり、
前記自動化サブシステムは、前記複数の反応容器の1つ目を、前記少なくとも1つの反応器モジュールに関連付けされた第1の位置へと選択的に移動させ、前記複数の反応容器の2つ目を、前記少なくとも1つの反応器モジュールに関連付けされた第2の位置へと第2の選択的に移動させ、前記各反応が完了すると、前記複数の反応容器の1つ目及び2つ目のそれぞれを、前記分析サブシステム近傍の位置へと個別に移動させるように前記分析サブシステムおよび前記少なくとも1つの反応器モジュールとともに構成及び配置される、
ことを特徴とする請求項1に記載の装置。 - 前記分注サブシステムは、インクジェットプリンタ、液体分注器、及びそれらの組み合わせからなるグループから選択される分注器を備え、
前記分析サブシステムは、液体クロマトグラフィー質量分光計(LC-MS)、リアルタイム(DART)-質量分光計(MS)、分光撮像装置、及びそれら組み合わせからなるグループから選択される分析器を備える、
ことを特徴とする請求項1に記載の装置。 - 前記複数の反応混合物は、前記実験デザインパラメータによって定義される異なる濃度の試薬および異なる試薬、の少なくとも1つを含み、
前記自動化サブシステムは、前記制御回路によって提供される前記実験デザインパラメータに従って、前記複数の反応容器のそれぞれを選択的かつ個別に少なくとも1つの反応器モジュールに移動させて、前記複数の反応混合物を、様々な温度および様々な期間、の少なくとも1つ、に露出させ、
前記少なくとも1つの反応器モジュールは、前記複数の反応容器に向けてエネルギー出力を供給して前記複数の反応を行うように構成及び配置されるエネルギーエミッタを備え、
前記分注サブシステムは、インクジェットプリンタであり、
前記分析サブシステムは、リアルタイム(DART)-質量分析計(MS)であることを特徴とする請求項1に記載の装置。 - 前記分析サブシステムは、各反応混合物に向けて連続的にガスのビームを供給するように構成及び配置されるリアルタイム-質量分光計(DART-MS)における直接分析を備え、各反応混合物のサンプルを前記DART-MSへと運ぶように構成及び配置される、ことを特徴とする請求項1に記載の装置。
- 前記自動化サブシステムは、さらに、前記反応混合物を含む前記複数の反応容器を、前記少なくとも1つの反応器モジュールから前記分析サブシステム近傍の位置へと選択的かつ個別に移動させるように構成及び配置され、
前記分析サブシステムは、前記反応容器の上部と略平行に、前記複数の反応容器のそれぞれに分析ビームを放射するように構成及び配置される、
ことを特徴とする請求項1に記載の装置。 - 前記分析ビームによる各反応混合物のサンプリングに応じて前記制御回路に検出可能な可聴周波数信号を供給するように構成及び配置されるセンサ回路をさらに備え、
前記制御回路は、さらに、前記可聴周波数信号と閾値可聴周波数とを比較し、それによって分析が行われているかを確認するように構成及び配置される、
ことを特徴とする請求項7に記載の装置。 - 前記制御回路及び前記自動化サブシステムは、さらに、前記反応容器内において前記複数の反応が行われることに先立って、前記複数の反応容器のそれぞれを封止し、他の試薬を注入して前記反応混合物をサンプリングするための反応の最中に、又は前記少なくとも1つの組成の分析に先立って、前記複数の反応容器を開封するように構成及び配置される、ことを特徴とする請求項1に記載の装置。
- 前記複数の反応容器は、それぞれ個別かつ独立して選択可能および互いに分離可能であり、前記少なくとも1つの反応器モジュールは、前記複数の反応を、並行して、複数の異なる温度で行うように構成及び配置される複数の反応器モジュールを備え、
前記反応器モジュールは、それぞれ、前記複数の反応混合物の少なくとも一部に熱エネルギーを供給するように構成及び配置される熱エネルギーエミッタを備え、
前記装置はフレームワークをさらに含み、前記分注サブシステム、前記分析サブシステム、前記少なくとも1つの反応器モジュール、および前記自動化サブシステムが前記フレームワークに取り付けられることを特徴とする請求項1に記載の装置。 - 制御回路を介して、個別に選択可能かつ互いに分離可能な複数の反応容器内で複数の反応を制御するために分注サブシステム及び自動化サブシステムへと複数の実験デザインパラメータを提供し、
前記分注サブシステムによって、及び実験デザインパラメータに応じて、前記複数の反応容器の各反応容器に異なる量の試薬を提供し、
前記自動化サブシステムによって、前記複数の反応容器を、前記分注サブシステム近傍の位置から少なくとも1つの反応器モジュールへと選択的かつ個別に移動させ、前記少なくとも1つの反応器モジュールは、前記複数の反応容器内において、様々な反応条件に応じて、複数の反応混合物の複数の反応を行うように構成及び配置され、
前記少なくとも1つの反応器モジュールによって、前記複数の反応容器内で前記異なる量の試薬の前記複数の反応を行い、前記複数の反応は、前記実験デザインパラメータによって定義される、異なる温度及び異なる期間の露出を含む様々な反応条件に応じて行われ、
1秒当たり1つの反応オーダーの速度で、前記複数の反応容器内に含まれる組成を分析サブシステムにより分析し、
前記分析に基づいて、目標とする最終生成物についての最適な反応条件を前記分析サブシステムと通信する前記制御回路により識別する、ことを含む、
ことを特徴とする方法。 - さらに、前記複数の反応が完了したことに応じて、前記複数の反応容器を分析サブシステム近傍の位置へと選択的に移動させることを含み、
前記分析サブシステムにより前記組成は分析され、前記制御回路と通信し、製造収率、コスト、純度、およびそれらの組み合わせから選択される目的に従って、前記目標とする最終生成物についての前記最適な反応条件を識別する、
ことを特徴とする請求項11に記載の方法。 - 前記分注サブシステムを用いて前記異なる量の試薬を供給することは、さらに、前記実験デザインパラメータに応じて、異なる濃度の試薬を有する複数の反応混合物を前記複数の反応容器の異なる反応容器に供給する、ことを含む、ことを特徴とする請求項11に記載の方法。
- 前記目標とする最終生成物について前記最適な反応条件を識別することは、さらに、試薬、試薬の濃度、温度、時間、化学量論、及びそれらの組み合わせからなるグループから選択される最適化された実験デザインパラメータを識別する、ことを含む、ことを特徴とする請求項11に記載の方法。
- さらに、前記組成の分析に基づいて、前記目標とする最終生成物について修正された最適反応条件に達するように設計された複数の追加の反応について、機械学習を用いて調整された様々な反応条件を提供し、修正された実験デザインパラメータとして前記調整された様々な反応条件を、前記分注サブシステム及び前記自動化サブシステムに提供する、ことを含む、ことを特徴とする請求項11に記載の方法。
- 前記目標とする最終生成物についての前記修正された最適反応条件を識別することは、追加の試験を行うために前記修正された実験デザインパラメータを用い、当該組成の分析から反応条件をさらに最適化する、ことを含む、ことを特徴とする請求項15に記載の方法。
- さらに、前記複数の反応容器のそれぞれに向けてガスのビームを供給することを含み、
前記ガスのビームは、前記複数の反応容器の上部と略平行な角度で向けられ、
前記ガスのビームは、各反応混合物のサンプルを、生成されたイオンに基づいて前記反応容器に含まれる組成を分析するために分析サブシステムに運ぶ、
ことを特徴とする請求項11に記載の方法。 - 反応スクリーニング及び最適化のための装置であって、
個別にかつ独立して選択可能でまた分離可能な複数の反応容器であって、異なる反応条件を有する複数の反応混合物についての実験デザインパラメータであって、前記異なる反応条件を定義する前記実験デザインパラメータに応じてその内部に含まれる試薬を含む複数の反応容器と、
前記異なる反応条件に応じて前記複数の反応容器内で前記複数の反応混合物の複数の反応を行うように構成並びに配置される少なくとも1つの反応器モジュールであって、前記異なる反応条件は、異なる温度および異なる期間への前記複数の反応混合物の露出を含む少なくとも1つの反応器モジュールと、
前記反応が開始された後、反応時間のセットの間に、分析ビームを前記複数の反応混合物に選択的に向け、その結果を1秒当たり1つの反応オーダーの速度で分析することにより、前記複数の反応容器内に含まれる組成を分析するように構成及び配置される分析サブシステムと、
自動化サブシステムであって、
前記複数の反応容器を封止し、
前記実験デザインパラメータに基づいて、前記複数の反応容器を、異なる期間に前記少なくとも1つの反応器モジュールに対して選択的かつ個別に移動させ、
前記複数の反応容器を開封し、前記複数の反応容器内に含まれる前記反応混合物を、前記分析サブシステムの近傍へと選択的に移動させる自動化サブシステムと、
前記複数の反応容器内の前記反応を制御するための自動化サブシステムに実験デザインパラメータを提供し、前記分析サブシステムから受信した前記組成の前記分析に基づいて目標とする最終生成物についての最適な反応条件を識別するように構成及び配置される制御回路と、
を備えることを特徴とする装置。 - 前記自動化サブシステムは、さらに、可動アームと、前記複数の反応容器用のキャップを含むよう構成並びに配置される分配チャンバと、を備え、
前記可動アーム及び前記分配チャンバは、前記複数の反応容器に複数の前記キャップを分配し、前記分配された複数のキャップを用いて前記複数の反応容器を封止するように構成及び配置され、
前記複数の反応容器は、5マイクロリットル(μl)から20μlの間の液体を収容するように構成および配置されることを特徴とする請求項18に記載の装置。 - さらに、前記異なる反応条件を有する前記複数の反応混合物について、前記複数の反応容器に試薬を供給するように構成並びに配置される分注サブシステムを備え、
前記自動化サブシステムは、前記複数の反応容器を、前記分注サブシステム近傍の位置から前記少なくとも1つの反応器モジュールへと選択的に移動させるように構成及び配置され、
前記制御回路は、前記分注サブシステムに前記実験デザインパラメータを提供するように構成及び配置され、
前記実験デザインパラメータは、試薬の識別、前記複数の反応容器のそれぞれについての試薬の濃度、及び前記異なる反応条件を含む、
ことを特徴とする請求項18に記載の装置。
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