http://rdf.ncbi.nlm.nih.gov/pubchem/patent/JP-WO2013051148-A1
Outgoing Links
| Predicate | Object |
|---|---|
| classificationCPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16C20-20 http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/H01J49-0036 |
| classificationIPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/H01J49-26 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G01N27-62 |
| filingDate | 2011-10-07-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| publicationDate | 2015-03-30-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| publicationNumber | JP-WO2013051148-A1 |
| titleOfInvention | Mass spectrometry data analysis method and apparatus |
| abstract | In estimating the structural formula of an unknown substance in which a part of the known structure of the original substance has changed due to metabolism or the like, the structural change is considered in two stages, that is, the detachment of a partial structure and the addition of another partial structure. First, in addition to the MSn spectrum of the unknown substance and the structural formula of the original substance, the additional partial structure is collected as known information (S1). From the mass of the unknown substance obtained from the MSn spectrum and the mass of the additional partial structure, the structural formula when the partial structure is desorbed from the original substance is estimated (S2), and the partial structure and addition estimated from the structural formula are estimated. The structural formula of each product ion is estimated by comparing the mass of the combination with the partial structure with each peak mass of the MSn spectrum (S3-S4). The structural formula of the unknown substance is obtained by estimating the structure that can generate these multiple product ion structural formula candidates by cleavage (S5). Thereby, even if the unknown substance is not recorded in the identification database and the structural change pattern is unknown, the structural formula of the unknown substance can be estimated with high reliability. |
| priorityDate | 2011-10-07-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| type | http://data.epo.org/linked-data/def/patent/Publication |
Incoming Links
Total number of triples: 15.