Technique-independent parameters describing an AnIML sample Arbitrary AnIML sample Parameters describing the measurement sample This parameter includes the sample number, it is just required when different sample numbers are required user-assigned name of the sample. See ASTM E 1947-98. Common, trade, or other names. See Appl Spectrosc, Vol 42(1), pp. 151-162, 1988 "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form" sample amount used to prepare the test material. The unit is milligrams or milliliters. See ASTM E 1947-98 kg m Give Information about the Sample Concentration in Solvent, if applicable. kg m 1 Solid, liquid, gas, solution; see Appl Spectrosc, Vol 42(1), pp. 151-162, 1988 "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form" Solid Liquid Gas Solution Is this a stereo sample? see Pure Appl. Chem., Vol. 73, No. 11, pp. 1749–1764, 2001. "Guidelines for the Representation of Pulse Sequences for Solution State Nuclear Magnetic Resonance Spectrometry" and Appl Spectrosc, Vol 45(1), pp. 4-11, 1991 "JCAMP-CS: A Standard Exchange Format for Chemical Structure Information in Computer-Readable Form" a description of the disposal procedure for the sample (also in accord with the United States Department of Labor Occupational Safety and Health Administration (OSHA) regulations). See ASTM E 2077-00. any safety issues which are of concern when the sample is manually handled. See ASTM E 2077-00. a description of the storage conditions for the sample, which includes the storage location. This is for OSHA compliance. See ASTM E 2077-00. "True" if uniform sampling used The position in the autosampler tray. The default datatype for this was chosen to be a string because some companies have concentric rows of sample vials in the sample tray; others may use cartesian coordinates. The format of this is a free-form string, with two substrings, using a period as a delimiter, for example, “coordinate1.coordinate2” or (tray.vial). See ASTM E 1947-98. the name of the sample owner or submitter. This may be different from the data set owner. See ASTM E 2077-00. the date and time the sample was received in the laboratory or submitted for analysis. The ISO 8601 format is used for this field. This date and time is usually earlier than the data set date/time stamp, and may be important when analysis of a sample must occur within a specified period after receipt. See ASTM E 2077-00. a textual description or name of the procedure used to prepare the sample for analysis and select a sample from its natural (bulk) matrix. For example: “supercritical fluid extraction.” See ASTM E 2077-00. a textual description or name of the procedure used to prepare the sample for analysis and select a sample from its natural (bulk) matrix. For example: “supercritical fluid extraction.” See ASTM E 2077-00. m kg s Sample temperature if significantly different from room temperature. see Appl Spectrosc, Vol 42(1), pp. 151-162, 1988 "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form" K K K Density in g/cc. See Appl. Spectrosc. 42, 1, 1988. kg m Lot name/number Boiling Point Lower bound of boiling temperature range K K K Upper bound of boiling temperature range. Use only this value if sample has an actual boiling "point" K K K Pressure at which the boiling point has been determined. m kg s Melting Point Lower bound of melting temperature range K K K Upper bound of melting temperature range. Use only this value if sample has an actual melting "point" K K K Pressure at which the melting point has been determined. m kg s Parameters describing a substance in the measurement sample This parameter includes the substance number (consecutive number). user-assigned name. See SampleName. Name according to Chemical Abstracts naming conventions as described in Appendix IV of the 1985 CAS Index Guide. Examples can be found in Chemical Abstracts indices or the Merck Index. Greek letters are spelled out, and standard ASCII capitals are used for small capitals. Sub-/superscripts are indicated by prefixes / and A, respectively. Example: alpha-D-glucopyranose, 1-(dihydrogen phosphate). See Appl Spectrosc, Vol 42(1), pp. 151-162, 1988 "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form" Common, trade, or other names. See Appl Spectrosc, Vol 42(1), pp. 151-162, 1988 "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form" Concentrations of known components and impurities; see Appl. Spectrosc. 42, 1, 1988. kg m ##MOLFORM= (STRING). Molecular formula. Elemental symbols are arranged with carbon first, followed by hydrogen, and then remaining element symbols in alphabetic order. The first letter of each elemental symbol is capitalized. The second letter, if required, is lower case. One-letter symbols must be separated from the next symbol by a blank or digit. Sub-/superscripts are indicated by the prefixes: I and A, respectively. Sub-/superscripts are terminated by the next nondigit. Slash may be omitted for subscripts. For readability, each atomic symbol may be separated from its predecessor by a space. For substances which are represented by dot- disconnected formulas (hydrates, etc.), each fragment is represented in the above order, and the dot is represented by *. Isotopic mass is specified by a leading superscript. D and T may be used for deuterium and tritium, respectively. Examples: C2H402 or C2 H4 02 (acetic acid) C6 H9 Cr 06 * H2 0 (chromic acetate monohydrate) H2 A170 (water, mass 17 oxygen); see Appl Spectrosc, Vol 42(1), pp. 151-162, 1988 "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form" kg mol CAS Registry Numbers for many compounds can be found in Chemical Abstracts indices, Merck Index, or CAS ONLINE. See Appl Spectrosc, Vol 42(1), pp. 151-162, 1988 "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form" The Beilstein Lawson Number is a structural formula clustering code based on the Beilstein System. It is used for locating information in Beilstein databases, including the STN online database. The code contains only structural information and can be generated locally on microcomputers from connection table data alone. A simple description of the algorithm has been published (see A. J. Lawson, “Structure Graphics, ” in Pointers to Beilstein Out, ACS Symposium 341, Graphics for.Chemical Structures-Integration with Text and Data, W. Warr, Ed. (ACS, Washington, D.C.,1987), pp. 80-87. STN International is an online information network operated cooperatively by ACS, West German, and Japanese oraanizations. Chem. and Ena. News, Julv 13, 1987, DV. 30-31.). Is this substance a stereo compound? see Pure Appl. Chem., Vol. 73, No. 11, pp. 1749–1764, 2001. "Guidelines for the Representation of Pulse Sequencesfor Solution State Nuclear Magnetic Resonance Spectrometry" and Appl Spectrosc, Vol 45(1), pp. 4-11, 1991 "JCAMP-CS: A Standard Exchange Format for Chemical Structure Information in Computer-Readable Form" a description of the disposal procedure for the substance (also in accord with the United States Department of Labor Occupational Safety and Health Administration (OSHA) regulations). See ASTM E 2077-00. any safety issues which are of concern when the sample is manually handled. See ASTM E 2077-00. a description of the storage conditions for the substance, which includes the storage location. This is for OSHA compliance. See ASTM E 2077-00. Lot name/number Description of the chemical structure Chemical structure as SMILES string. The Wiswesser line notation is a precise and concise means of expressing structural formulas as character strings. The basic idea is to use letter symbols to denote functional groups and numbers to express the lengths of chains and the sizes of rings. Wiswesser notation is described in detail by Smith (see Elbert G. Smith, The Wiswesser Line-Formula Chemical Notation (McGraw-Hill, New York, 1968), 2nd ed.; and (Chemical Information Management, Inc., Cherry Hill, New Jersey, 1975), 3rd ed.). Wiswesser notation for many compounds is tabulated by Smith (see above) and by Grasselli and Ritchey (see Atlas of Spectral Data and Physical Constants for Organic Compounds, J. G. Grasselli and W. G. Ritchey, Eds. (Chemical Rubber Co., Boca Raton, Florida, 1975), 2nd ed.). Wiswesser notation should be enclosed in angle brackets if it extends for more than one line, and care should be taken to terminate lines between expressions separated by blank. Chemical structure as MOLfile Chemical structure as CML. Boiling point in degrees C. See Appl. Spectrosc. 42, 1, 1988. Lower bound of boiling temperature range K K K Upper bound of boiling temperature range. Use only this value if sample has an actual boiling "point" K K K Pressure at which the boiling point has been determined. m kg s Melting point in degrees C. See Appl. Spectrosc. 42, 1, 1988. Lower bound of melting temperature range K K K Upper bound of melting temperature range. Use only this value if sample has an actual melting "point" K K K Pressure at which the melting point has been determined. m kg s