Isotopologue identification or removal {is a|is really a|is actually a|can be a|is often a|is usually a} {necessary|essential|required|needed|important|vital} step to {reduce|decrease|minimize|lessen|lower|cut down} {the number of|the amount of} {features|attributes|functions|characteristics|capabilities|options} that {need to|have to|must|ought to|should|really need to} be identified in samples analyzed with non-targeted {analysis|evaluation}. {Currently|Presently|At present|At the moment} {available|accessible|obtainable|offered|readily available|out there} approaches {rely on|depend on} either predicted isotopic patterns or an arbitrary mass tolerance, requiring {information|info|details|data|facts|information and facts} {on the|around the} molecular formula or instrumental error, respectively. {Therefore|Consequently|As a result|For that reason|Thus|Hence}, a Naive Bayes isotopologue classification model was {developed|created} that {does not|doesn’t|will not} {depend|rely} on any thresholds or molecular formula {information|info|details|data|facts|information and facts}. This classification model {uses|utilizes|makes use of} elemental mass defects of six elemental ratios {and can|and may} {successfully|effectively} {identify|determine|recognize} isotopologues in {both|each} theoretical isotopic patterns and wastewater influent samples, outperforming {one of the most|probably the most|just about the most} {commonly|generally|typically|frequently|normally|usually} {used|utilized|employed|utilised|applied|made use of} approaches (i.e., 1.0033 Da mass {difference|distinction} {method|technique|approach|strategy|system|process} – CAMERA). Buy1523606-23-6 347186-01-0 structure PMID:24187611
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