光谱实验室中的数据管理

2004年4月，发表在《International Labmate》上

Conclusion

I n   response   to   this   need,   Bio-Rad   Laboratories,   Inc. developed  the  KnowItAll ® Informatics  System,  as  shown  in
Figure  1.  This  data  management  system  provides  the analytical  informatics  consumer  with  increasingly  efficient solutions that combine the means necessary to build, analyse, and  access  analytical  databases  with  the  ability  to  create, manage, and communicate knowledge from those databases.

The  architecture  has  been  designed  to  increase  access  to information  and  share  that  information  with  less  effort.  With
the  combined  power  of  a  high-quality  data  set  and  the KnowItAll environment, researchers can search by spectrum, peak,  structure  or  property,  access  reference  spectra,  make predictions,  build  databases  with  spectra,  structures  and chemical  information,  and  even  cross-reference  data  with other analytical techniques, such as infrared, vapor phase IR, Raman,  Near  IR,  13C  NMR,  1H  NMR,  mass  spectrometry, UV/Vis,  GC,  etc.,  as  well  as  provide  ADME/Tox  predictions and generate high quality reports and laboratory forms.

Combined  with  a  large  collection  of  spectra  prepared  using IR,   Raman,   NMR   and   Mass   Spectrometry   analytical
techniques, this unique software facilitates the use of multiple techniques in the laboratory. It has the ability to manage data from  multiple  sources  and  helps  users  keep  track  of  various types  of  spectral  data.  More  importantly,  it  facilitates  the anagement of spectral data by using the power of the data and making it accessible to all users. It also provides the user with  the  means  to  do  ADME/Tox  prediction.  The  software allows the user to view the results of prediction models such as:  Absorption  Rate,  Bioaccumulation,  Bioavailability,  Blood-Brain  Barrier  Permeability,  Elimination  Half-Life,  First-Pass Metabolism, Immunotoxity, Irritation, log D, log P, Metabolism, Metabolite  Toxicity,  Mutagenicity,  Neurotoxicity,  Plasma Protein  Binding,  pKa,  Polar  Surface  Area,  "Rule  of  Five" Violations,  Sensitivity,  Teratogenicity,  Volume  of  Distribution, Water Solubility and more, as shown in Figure 2.

Management  of  data  can  assist  in  preserving  valuable knowledge   and   identification   of   that   knowledge   can contribute  to  an  organisation’s  success.  With  new  and powerful  informatics  tools,  companies  can  now  accomplish the  goal  of  enterprise-wide  information  access,  integration and enhanced decision-making.