Automatic identification

Unfortunately, in most cases not all the available information on a reaction is given in the reaction equation in a publication, and even less so in reaction databases. To obtain a fuller picture of the reaction that was performed, the text describing the experimental procedure in the publication or a lab journal) would have to be consulted. Reaction products that are considered as trivial, such as water, alcohol, ammonia, nitrogen, etc., are generally not included in the reaction equation or mentioned in the text describing the experimental work. This poses serious problems for the automatic identification of the reaction center. It is highly desirable to have the full stoichiometry of a reaction specified in the equation. 

Ertl, P. Cheminformatics analysis of organic substituents identification of the most common substituents, calculation of substituent properties, and automatic identification of dmg-like bioisosteric groups. J. Chem. Inf. 

Ruppert J, Welch W, Jain AN (1997) Automatic identification and representation of protein binding sites for molecular docking. Protein Sci 6 524-533... 

Romo, T.D., Clarage, J.B., Sorensen, D.C., Phillips, G.N. Automatic identification of discrete substates in proteins-singular-value decomposition analysis of time-averaged crystallographic refinements. Proteins 1995, 22, 311-21. 

McGregor, J. and Willett, P. (1981) Use of a maximal common subgraph algorithm in the automatic identification of the ostensible bond changes occurring in chemical reactions../. Chem. Inf. Comput. Sci. 21, 137-140. 

This method is well adapted to qualitative analysis where automatic identification of the lines can be made by very sophisticated visual displays. For semi-quantitative analysis, software can be used to estimate a composition that is very close to that of the sample. However, for quantitative analysis, serious problems can be encountered and reference standards have to be analysed in matrices that are almost identical in composition to that of the sample. 

Powers, J. 1985. "Automatic Identification Guides CPI plants to Higher Efficiency". Chem. Process. 48(2) 84-89. 

This review focuses on the structural aspects and discusses several approaches to computerized structural feature analysis and automatic identification of structural similarity of organic molecules with some illustrative examples relating to the structure-activity problems. 

This review discusses several approaches for the automatic identification of common structural features or structural similarity of organic molecules. The organization of the chapter is as follows. Section 2 gives an overview of the methods for structural feature analysis. Identification of common structural features is discussed in Sect. 3 with a few applications in structure-activity studies, which is subsequently followed by the identification of structural similarity in Sect. 4. The quantification of structural similarity is discussed in Sect. 5. The basic algorithms of these approaches and the relative software systems are also referred to with some illustrative examples. 

Ohio University Center for Automatic Identification Executive Summary Datamatrix and PDF417 Data Integrity Test, Russ, Fritz J, Russ, Dolores H. 

Automatic identification of larger substructures with simpler algorithms can be visualized. Substructures from the 589 list identified by STIRS could be used to restrict, and thus speed, the maximal substructure search. Those compounds of the 15 best-matches containing the substructure with the highest reliability... 

Conrad, C., Erfle, H., Wamat, R, Daigle, N., Lorch, X, Ellenberg, J., Pepperkok, R. and Eils, R. (2004) Automatic identification of subcellular phenotypes on human cell arrays. Genome Res. 14, 1130-1136. 

Kmtchinsky, AN., Kalkum, M. and Chait, B. T. (2001) Automatic identification of proteins with a MALDI-quadmpole ion trap mass spectrometer. Anal. Chem. 73, 5066-5077. 

X-ray spectrometry has benefited, as have other physico-chemical analysis methods, from the many recent advances in electronics and micro-computing. We have seen that, for qualitative analysis, software is used for the automatic identification of peaks. For quantitative analysis, the majority of equipment manufacturers provide highly extensive correction software packages. Finally, the automatic handling of samples in the spectrometer is well established (sample handlers with a capacity of 72 to 100 samples). 

Nittler L. R. and Alexander C. M. O D. (1999) Automatic identification of presolar Al- and Ti-rich oxide grains from ordinary chondrites. In Lunar Planet Set XXX, 2041. The Lunar and Planetary Institute, Houston (CD-ROM). 

For the reduction of chemical mechanisms, reaction-rate analysis has probably the largest record of success. A novel way for the inspection of rates is based on the study of algebraic-rate sensitivities and the Jacobian matrix. These methods can be used for the automatic identification of redundant species and reactions, to produce a reduced mechanism consisting of a subset of the original mechanism. The use of algebraic manipulation in techniques such as the QSSA and lumping, make the production of a reduced mechanism essential and make subsequent calculations as simple as possible. 

The system described herein for the automatic identification of hazards and the pathways leading to them utilizes two modeling languages which satisfy the above requirements. Specifically, we have used... 

Takahashi, Y, Sukekawa, M. and Sasaki, S.I. (1992). Automatic Identification Molecular Similarity Using Reduced-Graph Representation of Chemical Structure. J.Chem.Inf.Comput.ScL, 32, 639-643. 

Automatic Identification Systems (AIS) were introduced for vessel traffic control and represent a ship-based broadcast system operating in the VHF maritime band. Apart from ship-to-ship and ship-to-shore AIS systems there are airborne AIS transponders that make dynamic vessel information available to airborne surveillance platforms. Examples of information provided by airborne AIS are time, position, heading, course, speed, IMO number, destination, type of cargo and estimated time of arrival. This information is of general interest in airborne maritime surveillance, including search and rescue operation and oil spill monitoring. Especially the GIS integration of AIS information as well as its online visualisation onboard the surveillance aircraft are considered beneficial for oil spill response since it allows the identification of potential polluters. 

The basic functions of a system for automatic identification of oil spills can be described as follows ... 

This method is well adapted to quantitative analysis, where automatic identification of the spectral lines can be made by very sophisticated visual displays. Principal corrections (called ZAF) relate to atomic number (Z), nature of the isotope (A) and fluorescence (F). In semi-quantitative analysis, the software can give an approximate composition of the sample without the need for reference standards. 

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