Matches in SemOpenAlex for { <https://semopenalex.org/work/W4387017036> ?p ?o ?g. }
Showing items 1 to 74 of
74
with 100 items per page.
- W4387017036 abstract "The chemical space is comprised of a vast number of possible structures, of which an unknown portion comprises the human and environmental exposome. Such samples are frequently analyzed using non-targeted analysis via liquid chromatography (LC) coupled to high-resolution mass spectrometry often employing a reversed phase (RP) column. However, prior to analysis, the contents of these samples are unknown and could be comprised of thousands of known and unknown chemical constituents. Moreover, it is unknown which part of the chemical space is sufficiently retained and eluted using RPLC. Therefore, we present a generic framework that uses a data driven approach to predict whether molecules fall inside, maybe inside, or outside of the RPLC subspace. Firstly, three retention index random forest (RF) regression models were constructed that showed that molecular fingerprints are able to predict RPLC retention behavior. Secondly, these models were used to setup the dataset for building a RPLC RF classification model. The RPLC classification model was able to correctly predict whether a chemical belonged to the RPLC subspace with an accuracy of 92% for the testing set. Finally, applying this model to the 91737 small molecules (i.e., <=1000 Da) in NORMAN SusDat showed that 19.1% fall outside of the RPLC subspace. Knowing which chemicals are outside of the RPLC subspace can assist in reducing potential candidates for library searching and avoid screening for chemicals that will not be present in RPLC data." @default.
- W4387017036 created "2023-09-26" @default.
- W4387017036 creator A5020019418 @default.
- W4387017036 creator A5032821406 @default.
- W4387017036 creator A5036460989 @default.
- W4387017036 creator A5044474920 @default.
- W4387017036 creator A5075470113 @default.
- W4387017036 creator A5089528529 @default.
- W4387017036 creator A5091035494 @default.
- W4387017036 date "2023-09-25" @default.
- W4387017036 modified "2023-09-26" @default.
- W4387017036 title "Exploring the Chemical Subspace of RPLC: a Data Driven Approach" @default.
- W4387017036 doi "https://doi.org/10.26434/chemrxiv-2023-bdwh0-v2" @default.
- W4387017036 hasPublicationYear "2023" @default.
- W4387017036 type Work @default.
- W4387017036 citedByCount "0" @default.
- W4387017036 crossrefType "posted-content" @default.
- W4387017036 hasAuthorship W4387017036A5020019418 @default.
- W4387017036 hasAuthorship W4387017036A5032821406 @default.
- W4387017036 hasAuthorship W4387017036A5036460989 @default.
- W4387017036 hasAuthorship W4387017036A5044474920 @default.
- W4387017036 hasAuthorship W4387017036A5075470113 @default.
- W4387017036 hasAuthorship W4387017036A5089528529 @default.
- W4387017036 hasAuthorship W4387017036A5091035494 @default.
- W4387017036 hasBestOaLocation W43870170361 @default.
- W4387017036 hasConcept C138268822 @default.
- W4387017036 hasConcept C153180895 @default.
- W4387017036 hasConcept C154945302 @default.
- W4387017036 hasConcept C169258074 @default.
- W4387017036 hasConcept C177264268 @default.
- W4387017036 hasConcept C179998833 @default.
- W4387017036 hasConcept C185592680 @default.
- W4387017036 hasConcept C186060115 @default.
- W4387017036 hasConcept C199360897 @default.
- W4387017036 hasConcept C32834561 @default.
- W4387017036 hasConcept C33923547 @default.
- W4387017036 hasConcept C41008148 @default.
- W4387017036 hasConcept C43617362 @default.
- W4387017036 hasConcept C45188465 @default.
- W4387017036 hasConcept C58489278 @default.
- W4387017036 hasConcept C86803240 @default.
- W4387017036 hasConceptScore W4387017036C138268822 @default.
- W4387017036 hasConceptScore W4387017036C153180895 @default.
- W4387017036 hasConceptScore W4387017036C154945302 @default.
- W4387017036 hasConceptScore W4387017036C169258074 @default.
- W4387017036 hasConceptScore W4387017036C177264268 @default.
- W4387017036 hasConceptScore W4387017036C179998833 @default.
- W4387017036 hasConceptScore W4387017036C185592680 @default.
- W4387017036 hasConceptScore W4387017036C186060115 @default.
- W4387017036 hasConceptScore W4387017036C199360897 @default.
- W4387017036 hasConceptScore W4387017036C32834561 @default.
- W4387017036 hasConceptScore W4387017036C33923547 @default.
- W4387017036 hasConceptScore W4387017036C41008148 @default.
- W4387017036 hasConceptScore W4387017036C43617362 @default.
- W4387017036 hasConceptScore W4387017036C45188465 @default.
- W4387017036 hasConceptScore W4387017036C58489278 @default.
- W4387017036 hasConceptScore W4387017036C86803240 @default.
- W4387017036 hasFunder F4320334705 @default.
- W4387017036 hasLocation W43870170361 @default.
- W4387017036 hasOpenAccess W4387017036 @default.
- W4387017036 hasPrimaryLocation W43870170361 @default.
- W4387017036 hasRelatedWork W2015856832 @default.
- W4387017036 hasRelatedWork W2065647693 @default.
- W4387017036 hasRelatedWork W2082092559 @default.
- W4387017036 hasRelatedWork W2248504170 @default.
- W4387017036 hasRelatedWork W2321141263 @default.
- W4387017036 hasRelatedWork W2543161807 @default.
- W4387017036 hasRelatedWork W2748952813 @default.
- W4387017036 hasRelatedWork W2899084033 @default.
- W4387017036 hasRelatedWork W2964383635 @default.
- W4387017036 hasRelatedWork W4242609709 @default.
- W4387017036 isParatext "false" @default.
- W4387017036 isRetracted "false" @default.
- W4387017036 workType "article" @default.