IRUG Glossary

##=

JCAMP-DX data label flag with null label indicating long comment with descriptive information that does not fit conveniently into any other LDR. Comment may continue for more than one line.

##$AGE=

IRUG defined JCAMP-DX data label for LDR containing the field: Age (68).

##$COLOR=

IRUG defined JCAMP-DX data label for LDR containing the field: Color (67).

##$INSTITUTION FILENAME=

IRUG defined JCAMP-DX data label for LDR containing the field: Originating Institution Filename (13).

##$IRUG MATERIAL CLASS=

IRUG defined JCAMP-DX data label for LDR containing the field: IRUG Material Class (69).

##$LICENSE=

IRUG defined JCAMP-DX data label for LDR containing reminder of the IRUG User and Contributor Licenses. Reminder reads: By accepting this database user agrees to be bound by the terms of the IRUG user’s license. Any reference written/oral made to this file must include accreditation to BOTH the analyst(s)/originating institution and IRUG. Contributor agrees to be bound by the terms of the IRUG contributor’s license.

##$LITERATURE REFERENCE=

JCAMP-DX data label for LDR containing the field: Literature Reference (56).

##$OTHER ANALYTICAL METHODS=

IRUG defined JCAMP-DX data label for LDR containing the field: Other analytical methods (57)

##$OTHER=

IRUG defined JCAMP-DX data label for LDR containing the field: Sample Type (70)

##$SAMPLE IDENTIFIER 1=

IRUG defined JCAMP-DX data label for LDR containing the field: Sample identifier 1 (60).

##$SAMPLE IDENTIFIER 2=

IRUG defined JCAMP-DX data label for LDR containing the field: Sample Identifier 2 (63).

##$SAMPLE IDENTIFIER 3=

IRUG defined JCAMP-DX data label for LDR containing the field: Sample identifier 3 (66).

##$SAMPLE SOURCE 1=

IRUG defined JCAMP-DX data label for LDR containing the field: Sample Source 1 (58).

##$SAMPLE SOURCE 2=

IRUG defined JCAMP-DX data label for LDR containing the field: Sample source 2 (61).

##$SAMPLE SOURCE 3=

IRUG defined JCAMP-DX data label for LDR containing the field: Sample source 3 (64).

##$SOURCE LOCATION 1=

IRUG defined JCAMP-DX data label for LDR containing the field: Source location 1 (59).

##$SOURCE LOCATION 2=

IRUG defined JCAMP-DX data label for LDR containing the field: Source location 2 (62).

##$SOURCE LOCATION 3=

IRUG defined JCAMP-DX data label for LDR containing the field: Source location 3 (65).

##$STRUCTFORM=

IRUG defined JCAMP-DX data label for LDR containing the field: Structural Formula (43).

##APPLICATION=

JCAMP-DX data label for LDR containing the field: Application (19).

##BEILSTEIN LAWSON No=

JCAMP-DX data label for LDR containing the field: Beilstein Lawson no (46).

##BP=

JCAMP-DX data label for LDR containing the field: BP (48).

##CAS NAME=

JCAMP-DX data label for LDR containing the field: CAS name (38).

##CAS REGISTRY No=

JCAMP-DX data label for LDR containing the field: CAS registry no (44)

##CONCENTRATIONS=

JCAMP-DX data label for LDR containing the field: Concentrations (52).

##CROSS REFERENCE=

JCAMP-DX data label for LDR containing the field: Cross Reference to Additional Spectra (55).

##DATA PROCESSING=

For IR, IRUG defined JCAMP-DX data label for LDR containing the fields: CO2 Correction (28), Baseline Correction (29), and Other Data Processing (30) For Raman, IRUG defined JCAMP-DX data label for LDR containing the fields: Baseline Correction (29), Fluorescence Correction (79), Cosmic Ray Removal (80), Detector Binning (81), and Other Data Processing (30).

##DATA TYPE=

JCAMP-DX data label for LDR containing the field: Data type (18).

##DATE=

JCAMP-DX data label for LDR containing the field: Date (14).

##DELTAX=

JCAMP-DX data label for LDR indicating nominal spacing between points. (Example: ##DELTAX=1.928467) Automatically inserted by commercial software converter.

##DENSITY=

JCAMP-DX data label for LDR describing Density (50). Mass per unit volume expressed as grams per cubic centimeter (g/cc) at 20 degrees C (Example: 8.1 g/cc).

##END=

JCAMP-DX data label for LDR indicating end of JCAMP-DX file. Must end with ##END=. Automatically inserted by commercial software converter.

##FIRSTX=

JCAMP-DX data label for LDR indicating first ACTUAL abscissa (X) value of ##XYDATA=. [##FIRSTX=] should equal [first tabulated abscissa] times [##XFACTOR=]. Automatically inserted by commercial software converter.

##FIRSTY=

JCAMP-DX data label for LDR indicating actual Y value corresponding to ##FIRSTX=. [##FIRSTY=] should equal [first Y value in ##XYDATA=] times [##YFACTOR=]. Automatically inserted by commercial software converter.

##INSTRUMENT PARAMETERS=

For IR, JCAMP-DX data label for LDR containing the fields: Apodization Type (23), Scans (24), Instrument Purge (25), and Spectral Range (26). For Raman, JCAMP-DX data label for LDR containing the fields: Apodization Type (23), Accumulations (74), Instrument Purge (25), Spectral Range (26), Excitation source (72), Power (73), Calibration (75), Data Collection Type (76), Integration time (77), and Other Detector Parameters (78)

##JCAMP-DX=

JCAMP-DX data label for LDR indicating JCAMP-DX version # and software version # (17) used to create a JCAMP-DX file. Final IRUG JCAMP-DX files are consistent with JCAMP-DX version 5.01 for year 2000 compliance. (Example: JCAMP-DX 5.01 $$ Nicolet v. 5.21)

##LASTX=

JCAMP-DX data label for LDR indicating ##LASTX=. Last ACTUAL abscissa value of ##XYDATA=. Automatically inserted by commercial software converter.

##LONGDATE=

JCAMP-DX data label for LDR indicating Longdate (15). Date spectrum measured/acquired in format: YYYY/MM/DD, where YYYY is year, MM is month, DD is day. (Example: 2007/10/02)

##MAXX=

JCAMP-DX data label for LDR indicating largest X- value in spectrum. Automatically inserted by commercial software converter.

##MAXY=

JCAMP-DX data label for LDR indicating largest Y- value in spectrum. Automatically inserted by commercial software converter.

##MINX=

JCAMP-DX data label for LDR indicating smallest X- value in spectrum. Automatically inserted by commercial software converter.

##MINY=

JCAMP-DX data label for LDR indicating smallest Y- value in spectrum. Automatically inserted by commercial software converter.

##MOLFORM=

JCAMP-DX data label for LDR describing Molecular formula (42).

##MP=

JCAMP-DX data label for LDR describing MP (47).

##MW=

JCAMP-DX data label for LDR describing MW (51).

##NAMES=

JCAMP-DX data label for LDR containing the fields: Common Name (39), Trade Name (40) and Chemical Name (41).

##NPOINTS=

JCAMP-DX data label for LDR indicating number of components in data class, ##XYDATA=. Automatically inserted by commercial software converter.

##ORIGIN=

JCAMP-DX data label for LDR containing the fields: Originating Institution Name (1), Originating Institution Address (3), Analyst(s) Name(s) (4), Analyst telephone (5), Analyst Fax (6), Analyst Email (7), Submitter Name (8), Submitter Institution Name (9), Submitter Telephone # (10), Submitter Fax (11), and Submitter Email (12).

##OWNER=

JCAMP-DX data label for LDR describing copyrights for spectrum and database in the format: SPECTRUM COPYRIGHT (c) (year YYYY) BY originating institution name (1); DATABASE COPYRIGHT (c) (year YYYY) BY Infrared and Raman Users Group (IRUG). [Example: SPECTRUM COPYRIGHT (c) (2011) BY Museum of Fine Arts; DATABASE COPYRIGHT (c) BY Infrared and Raman Users Group (IRUG)]

##PATH LENGTH=

JCAMP-DX data label for LDR containing the field: Pathlength (35).

##PRESSURE=

JCAMP-DX data label for LDR containing the field: Pressure (36).

##REFRACTIVE INDEX=

JCAMP-DX data label for LDR containing the field: Refractive index (49).

##RESOLUTION=

JCAMP-DX data label for LDR containing the field: Resolution (27).

##SAMPLE DESCRIPTION=

For IR, JCAMP-DX data label for LDR containing the fields: Mode (31) and Accessories (32). For Raman, JCAMP-DX data label for LDR containing the fields: Mode (31), Accessories (32), Sample Support (33), Objective Magnification (82), Numerical Aperture (83), Working Distance (84), Spot Size (85), Confocal (86), Angle (87), Polarization (88), Filters (89), Cut-off Frequency (90), Grating Type (91), Grating Density (92), and Laser Defocus (93).

##SAMPLING PROCEDURE=

JCAMP-DX data label for LDR containing the fields: Mode (31) and Sample Preparation (34).

##SPECTROMETER/DATA SYSTEM=

JCAMP-DX data label for LDR containing the fields: Spectrometer Manufacturer and Model (20), Instrument software version and release (21), Detector type (22), and Spectrometer class (71).

##STATE=

JCAMP-DX data label for LDR containing the field: State (53).

##TEMPERATURE=

JCAMP-DX data label for LDR containing the field: Temperature (37).

##TIME=

JCAMP-DX data label for LDR containing the field: Time (16).

##TITLE=

JCAMP-DX data label for first LDR in a JCAMP-DX file containing suitable, concise (80 character limit) description for title of data plot/file. Contains the following fields in order: IRUG Filename (0); Common Name (39)/Trade Name (40)/Chemical Name (41); Sample Source 1, 2, or 3 (58, 61, or 54); Sample identifier 1, 2 or 3 (60, 63 or 66); Originating Institution Acronym (2); and Mode (31). (Example: ##TITLE=INR00244 Spruce gum, North American Ethno Coll, 50.2/1500, AMNH, tran).

##WISWESSER=

JCAMP-DX data label for LDR containing the field: Wiswesser Line Notation (45).

##XFACTOR=

JCAMP-DX data label for LDR containing ##XFACTOR=. Factor by which components of tabulated abscissa and ordinate values (##XYDATA=) should be multiplied to obtain actual values. Automatically inserted by commercial software converter

##XUNITS=

JCAMP-DX data label for LDR containing ##XUNITS=. Gives abscissa units for the current data type, either IR or RAMAN. 1/cm preferred for IR and Raman spectra. Automatically inserted by commercial software converter.

##XYDATA=

JCAMP-DX data label for LDR containing data array with list of ordinates at equal X intervals, as specified by parameters listed in: ##XUNITS=, ##YUNITS=, ##XFACTOR=, ##YFACTOR=, ##FIRSTX=, ##LASTX=, ##MAXY=, ##MINY=, ##NPOINTS=, ##FIRSTY=. Represented symbolically by VARIABLE LIST, as follows: ##XYDATA= (X++(Y..Y)), where X++ indicates that the first item in line is an X value, ++ indicates that X is incremented for each following Y value, and (Y..Y) indicates that initial X value is followed by a succession of Y values. Automatically inserted by commercial software converter.

##YFACTOR=

JCAMP-DX data label for LDR containing ##YFACTOR=. Factor by which components of tabulated abscissa and ordinate values (##XYDATA=) should be multiplied to obtain actual values. Automatically inserted by commercial software converter.

##YUNITS=

JCAMP-DX data label for LDR containing ##YUNITS=. Gives ordinate units for current data type, either IR or RAMAN. Automatically inserted by commercial software converter as absorbance or transmittance, or arbitrary units. N.B.: Spectra submitted to IRUG should be in ABSORBANCE for IR and RELATIVE INTENSITY for Raman. Be sure to check Raman Y units if using software other than Raman instrument to generate raw JCAMP-DX file.

Laser defocus (93)

Defocusing of laser. In format: Y or N (FT Raman only)

Filters (89)

Optical filters used to prevent stray light from reaching spectrometer/detector, such as edge (long or short pass), notch, or laser line. (Example 1: holographic notch; Example 2: dielectric edge)

$$=

JCAMP-DX prefix used to insert short comment at any point in a line; may continue only to the end of line.

Abstract Text

Abstract or summary of paper (written or oral), book, article, or presentation.

Abstract URL

Web address linking to abstract text.

Accessories (32)

Name and model of accessories, such as ATR (attenuated total reflectance), BC (beam condenser), DRIFT (diffuse reflectance), FO (fiber optic probe), GA (grazing angle), MICR (microscope), SR (spectral reflectance), sample spinner, or other (specify). If accessory has different detector from spectrometer, specify. (Example 1: Thermo Continuum FTIR microscope w/ MCTA; Example 2: Bruker Optics Senterra Raman microscope w/ CCD)

Accumulations (74)

Number of accumulations used (co-added) to produce spectrum. (Example: 10)

Additional Info

Any additional information relevant to citation.

Age (68)

Approximate age of material given in years; year of acquisition, purchase, manufacture, or synthesis; aging history, if known. (Example 1: 50 years; Example 2: 20 years, at least; Example 3: 1990, acquired; Example 4: 1991, synthesized, 20 years, naturally aged; Example 5: unknown)

Analyst email (7)

Email address of analyst or laboratory or department, where spectrum was generated (Example: rnewman@mfa.org)

Analyst fax (6)

Fax # of analyst or laboratory or department, where spectrum was generated (Example: + 1 617 369 3702)

Analyst telephone (5)

Telephone # of analyst or laboratory or department, where spectrum was generated (Example: +1 617 267 3182)

Analyst(s) name(s) (4)

Name(s) of analyst(s) who acquired spectrum (Example: Richard Newman)

Angle (87)

Collecting angle of scattered radiation, in degrees (Example 1: 90 degrees, Example 2: 180 degrees backscattered)

Apodization type (23)

Mathematical technique used to reduce or remove side lobes. Apodization type includes, e.g., Boxcar, Happ-Genzel, Norton-Beer (weak, medium, strong), triangular, or none (Example: Norton-Beer weak)

Application (19)

Name for particular data type application, if used. [IR Example1: diffuse reflectance (DRIFT); IR Example 2: photoacoustic spectroscopy (PAS); Raman Example 1: surface enhanced Raman spectroscopy (SERS); Raman Example 2: resonance Raman (RR)]

Author(s)

Name(s) of contributing author(s).

Baseline correction (29)

Flattening of baseline, Yes or No [not fluorescence correction]

Beilstein Lawson no (46)

Structural formula clustering code based on Beilstein system. (Example: 142785) For specifics see: Lawson, Alexander J. "Structure Graphics In: Pointers to Beilstein Out." Graphics for Chemical Structures: Integration with Text and Data. Washington, DC: American Chemical Society, 1987. 80-87.

BP (48)

Boiling point in degrees C (Celsius) followed by pressure in mm Hg, if not one atmosphere. Designate as measured or literature with source, if known. Cite literature reference in the MLA (Modern Language Association) format. Go to http://easybib.com/ for open access formatting software. [Example 1: 64.7 degrees C, literature, The Merck Index 11th Ed., # 5868, Merck & Co., Inc., NJ, 1989, p. 939; Example 2: 34.8 degrees C at 60 mm Hg (measured)]

Calibration (75)

Standards used to calibrate system (wavelength/intensity), such as white light, tungsten-halogen, atomic line, single band silicon, single band diamond, multiband Neon, shott glass, other (specify), or none. (Example: shott glass and Ne lamp anchored to 4-acetamidophenol)

Carbohydrates (CB)

IRUG material class for carbohydrates and polysaccharides, such as gums, sugars and cellulosics; includes some structurally modified cellulosics. [Examples: gum tragacanth, honey, starch, cotton, viscose rayon (regenerated cellulose)]

CAS name (38)

Chemical Abstracts Service name. Name based on naming convention as described in Appendix IV of the 1985 CAS Index Guide. Greek Letters are spelled out, standard ASCII capitals are used for small capitals, superscripts are indicated by prefixes / and ^. Examples can be found in Chemical Abstracts indices or Merck Index. (Example CAS name for Toluidine Red: PR3: 1-4-methyl-2nitrophenylazo)2-naphthol)

CAS registry no (44)

Chemical Abstracts Service Registry number. Unique accession number assigned by the Chemical Abstracts Service division of the American Chemical Society. CAS Registry numbers are assigned to every uniquely identifiable substance, sequential and have no chemical significance. CAS Registry Numbers for many compounds can be found in Chemical Abstracts indices, Merck Index, or CAS On-Line. (Example: 1344-48-5)

CB

IRUG Material Class acronym for Carbohydrates. Includes carbohydrates and polysaccharides, such as gums, sugars and cellulosics and some structurally modified cellulosics. (Examples: gum tragacanth, honey, starch, cotton, viscose rayon regenerated cellulose)

Chemical/botanical name(s)

Chemical, botanical name(s) for a material analyzed. Examples: hexdecanoic methyl ester, Myoporum plalycarpuni.

Citation (MLA Format)

Modern Language Association (MLA) format for citation. Use easybib.com to generate MLA citation for IRUG. For formal MLA guidelines, see [http://www.mla.org/](http://www.mla.org/ "").

CO2 correction (28)

Removal of spectral bands attributed to CO2, Y or N. (Example: N)

Color (67)

Color of sample analyzed.
(Example1: red, Example 2: blue, medium, opaque)

Common name(s)

Common/generic name(s) for sample material. (Example 1: vermilion; Example 2: cinnabar) In IRUG JCAMP-DX files, multiple names are entered on separate lines.

Concentrations (52)

List of names of known components and impurities, their concentrations, and units in the following format: name of each component, concentration and units. [Example: (N1, C1, U1), (N2, C2, U2), where N=name, C=concentration and U=units of concentration].

Confocal (86)

Use of confocal optical arrangement. In format: Y or N. (Example: N)

Cosmic ray removal (80)

Filtering of spectral artifacts (spikes/peaks) in Raman spectrum produced by cosmic rays rather than Raman emissions. In format: Y or N. (Example: N)

Cross reference to additional spectra (55)

Cross reference to related spectra/data on a same sample. Spectra acquired under different conditions, e.g., data type (Raman vs. IR), excitation source (1064 nm vs. 785 nm), accessory (diffuse reflectance vs. grazing angle), polarization (none vs. 45 degrees CCW), sample temperature (room vs. 50 degrees C). In each case, corresponding IRUG spectral filenames should be entered.

Cut-off frequency (90)

low frequency cut-off in cm-1 (1/cm) (Example: 70 cm-1)

Data collection type (76)

Raman acquisition mode, static or scanned (Example: scanned)

Data type (18)

Data type as INFRARED SPECTRUM or RAMAN SPECTRUM.

Data Type (citation)

Citation pertains to INFRARED or RAMAN or both Data Types.

Date (14)

Date spectrum was measured/acquired in format: YY/MM/DD, where YY is year, MM is month, DD is day. (Example: 07/10/02)

Density (50)

Mass per unit volume expressed as grams per cubic centimeter (g/cc) at 20 degrees C (Celsius) (Example: 8.1 g/cc).

Detector binning (81)

Reduction of CCD associated noise by pixel addition or grouping. In format: Y or N. (Example: N)

Detector type (22)

Type of detector. [Examples: DTGS (deuterated tri-glycine sulfate), MCTA or B (mercury cadmium telluride), CCD (charge coupled device), CID (charge injection device), PDA (photo diode array), PMT (photomultiplier tube), Ge (germanium), InGaAs (indium gallium arsenide) or other (specify)]

Excitation source (72)

Excitation source (laser line) wavelength in nanometers (nm). (Examples: 785 nm)

Fluorescence correction (79)

Mathematical correction, such as subtracted shifted fluorescence removal, fluorescence subtraction, concave rubber band, or other, for broad fluorescence emission caused by Raman scattering close to an electronic transition. In format: Y or N. (Example: Y)

Form (54)

Form of sample analyzed, such as chunk, emulsion, flake, fiber, paste, powder, sheet, etc. (Example: powder)

GL

IRUG Material Class acronym for Glass. Includes glasses; related materials, such as glass corrosion products; and ceramic glazes.

Glasses (GL)

IRUG material class for glasses and related materials, includes glass corrosion products and ceramic glazes.

Grating density (92)

Line density of grating in dispersive Raman instrument. In format: lines per mm (lines/mm). Typical values from 300 lines/mm (low resolution) to 1800 lines/mm (high resolution). (Example: 1200 lines/mm)

Grating type (91)

Type of grating: reflection, such as holographically recorded diffraction grating (HRDG), classically ruled mechanical grating (CRMG); or transmission, such as holographic or interference photosensitive film. (Example 1: reflection, ruled; Example 2: reflection, holographic)

Infrared spectroscopy (IR)

An instrumental technique used to identify an unknown substance by measuring the absorption of infrared (IR) radiation over a range of frequencies by molecular bonds or functional groups. The resulting absorption spectrum is compared to reference IR spectra of known substances for information about the unknown substance’s molecular structure and for its characterization or identification.

Instrument purge (25)

Dry air/gas instrument purge used to minimize effects of CO2, water vapor in spectrum. In format: Y or N, name of purge gas (Example: Y, dry air)

Instrument software version and release (21)

Instrument software and software version/release in format used by manufacturer (Example for IR: Thermo Nicolet, 6.0 a; Example for Raman: Bruker Opus 6.5)

Integration time (77)

Integration (dwell) time in seconds (sec) (Example: 50 sec)

IR

Acronym for infrared spectroscopy.

IRUG filename (0)

Unique 8 character IRUG filename, beginning with “I” for infrared or “R” for Raman, followed by 2 letter acronym for IRUG material class and five digit # inserted by IRUG during publication of file. (IR Example for IRUG DB natural resin spectrum #603: INR00603.dx; Raman Example for IRUG DB mineral pigment #31: RMP00031)

IRUG material class (69)

General category used to classify a spectrum by material type. There are eleven IRUG material classes: carbohydrates (CB); glasses (GL); minerals, pigments, and corrosion products (MP); mixtures (MX); natural resins (NR); oils and fats (OF); organic pigments and dyes (OD); proteins (PR); synthetic resins (SR); unclassified materials (UC); and waxes (WX). (Example: ##$IRUG MATERIALS CLASS=MP)

Is paper open access?

Indicate if paper is open access, that is, unrestricted online access is permitted for scholarly purposes.

Is PDF open access?

Indicate if PDF of paper is open access, that is, unrestricted online access is permitted for scholarly purposes.

Is PDF/text abstract open access?

Indicate if PDF/text of abstract is open access, that is, unrestricted online access is permitted for scholarly purposes.

JCAMP-DX File

Non-proprietary, ASCII file defined by the Joint Committee on Atomic and Molecular Physical Data (JCAMP) to allow for transfer of spectral information between different instruments and users. Most instrument vendor software provides for translation of native (proprietary) spectral files into raw JCAMP-DX files. The latter contain concatenated labeled-data-records (LDRs) with data-label names that are preceded by ## and followed by fields with descriptive text and spectral data. IRUG customizes raw JCAMP-DX files to create complete data records, containing information pertinent to cultural heritage analysis, such as age, color, and material source and treatment.

JCAMP-DX version # and software version # (17)

JCAMP-DX version number and software version number used by the submitter to create JCAMP- DX file (Example: JCAMP-DX 5.01 $$ Nicolet v. 5.21)

Labeled-data record (LDR)

One or more lines in a JCAMP-DX file beginning with a data label name (label) followed by fields with corresponding information and data. Each line has an 80 character limit. The first three LDRs in a JCAMP-DX file are ordered: ##TITLE=, ##JCAMP-DX=, ##DATA TYPE=, and the final LDR is ##END=. The order of other LDRs is not critical and may be ordered LDRs differently by various JCAMP converters. In IRUG JCAMP-DX files, LDRs are grouped as follows: header, originating institution details, instrument details, sample details, sampling details, additional sample details defined by IRUG, and spectral parameters and tabular data.

LDR

Acronym for Labeled-data record. One or more lines in a JCAMP-DX file beginning with a data label name (label) followed by fields with corresponding information and data. Each line has an 80 character limit. The first three LDRs in a JCAMP-DX file are ordered: ##TITLE=, ##JCAMP-DX=, ##DATA TYPE=, and the final LDR is ##END=. The order of other LDRs is not critical and various JCAMP converters may order LDRs differently. In IRUG JCAMP-DX files, LDRs are grouped as follows: header, originating institution details, instrument details, sample details, sampling details, additional sample details defined by IRUG, and spectral parameters and tabular data. (Example: ##SAMPLING PROCEDURE=mode: tran; prep: bulk flattened with roller tool)

Linear formula (43)

Condensed chemical formula showing structural arrangement of bonds as a typographic description in text line. Parentheses indicate multiple identical groups, attachment to nearest non-hydrogen atom on left within formula, or to atom on right at start of formula. All atoms are shown, including hydrogen. [Example 1: CaCO3; Example 2: CaSO4*2H2O; Example 3: (CH3)2CHOH)]

Literature reference (56)

Literature reference (56) reference to literature citing spectrum or spectrum details or information about sample material. To be cited in the MLA (Modern Language Association) format. Go to http://easybib.com/ for open access formatting software. (Example 1: Frost, R. J., Wayde N. Martens, and Theo, J. Kloprogge. "Raman Spectroscopic Study of Cinnabar (HgS), Realgar (As4S4), and Orpiment (As2S3) at 298 and 77K." Neues Jahrbuch Fuer Mineralogie, Monatshefte 10 (2002): 469-80.)

Longdate (15)

Date spectrum measured/acquired in format: YYYY/MM/DD, where YYYY is year, MM is month, DD is day. (Example: 2007/10/02)

Minerals and pigments (MP)

IRUG Material Class including natural and synthetic inorganic minerals, pigments and fillers, corrosion products; includes some salts of organic acids occurring as minerals. (Examples: kaolinite, malachite, barium sulfate, cuprite, calcium oxalate)

Mixtures (MX)

IRUG material class for materials with constituents from multiple classes (such as paint films and composites) and commercial products and formulations. (Examples: verdigris in linseed oil, alkyd Prussian blue, fiber glass)

Mode (31)

Data collection mode: tran (transmission) or refl (reflectance) for IR, scat (scatter) for Raman.

Molecular formula (42)

Molecular formula for a sample substance consistent with the relative molecular mass. Element arrangement: C, H, then remaining elements in alphabetical order with spaces after each single element and * for dots. First letter of each symbol is capitalized; second letter is lower case. Sub and superscripts terminated by the next non-digit. For dot-disconnected formulas (hydrates, etc.), fragments are represented in above order with dot represented by *. Isotopic mass specified by a leading superscript. D and T may be used for deuterium and tritium, respectively. (Example 1, calcium carbonate: C Ca O3; Example 2, gypsum: Ca O4 S * H4 O2; Example 3, acetic acid: C2H4O2 or C2 H4 O2; Example 4, chromic acetate monohydrate: C6 H9 Cr O6 * H2 O; Example 5, water, mass 17 oxygen: H2^17O)

MP

IRUG Material Class acronym for Minerals and Pigments. Includes natural and synthetic inorganic minerals, pigments and fillers, corrosion products; includes some salts of organic acids occurring as minerals. (Examples: kaolinite, malachite, barium sulfate, cuprite, calcium oxalate)

MP (47)

Melting point in degrees C (Celsius) designated as measured or literature; assumed to be at standard pressure unless otherwise indicated. Cite literature reference in the MLA (Modern Language Association) format. Go to http://easybib.com/ for open access formatting software. (Example: 210 degrees C, measured)

MW (51)

Molecular weight (relative molecular mass). (Example: 232.655)

MX

IRUG Material Class acronym for mixtures. Includes materials with constituents from multiple classes, e.g., paint films and composites and commercial products and formulations. (Examples: verdigris in linseed oil, alkyd Prussian blue, fiber glass)

Native file

Spectral file acquired in a proprietary format using commercial IR instrument software; not a JCAMP- DX file. (Example 1: spa; Example 2: spc)

Natural resins (NR)

IRUG Material Class including plant and insect resins containing terpenoid, hydrocarbon and related compounds. (Examples: pine resin, mastic, shellac, asphaltum, myrrh, amber, and natural rubber)

NR

IRUG Material Class acronym for Natural Resins. Includes plant and insect resins containing terpenoid, hydrocarbon and related compounds. (Examples: pine resin, mastic, shellac, asphaltum, myrrh, amber, and natural rubber)

Numerical aperture (83)

Numerical aperture of collecting lens (Example: 0.75)

Objective magnification (82)

Collecting lens magnification (Example: 50x)

OD

IRUG Material Class acronym for Organic Dyes and Pigments. Includes organic colorants, natural and synthetic, such as dyestuffs and pigments; lake pigments. (Examples: alizarin, indigo, copper resinate, gamboge, Kermes lake)

OF

IRUG Materials Class acronym for Oils and Fats. Includes materials containing lipids and salts of fatty acids. ( Examples: walnut oil, shea butter, cupric palmitate)

Oils and fats (OF)

IRUG Material Class for materials containing lipids and salts of fatty acids.(Examples: walnut oil, shea butter, cupric palmitate)

Organic dyes and pigments (OD)

IRUG Material Class including organic colorants, natural and synthetic, such as dyestuffs and pigments; lake pigments. (Examples: alizarin, indigo, copper resinate, gamboge, Kermes lake)

Orientation (95)

Orientation of sample (a, b, c, alpha, beta, gamma)

Originating institution acronym (2)

Acronym for institution where spectrum was generated. (Example: MFAB)

Originating institution address (3)

Full address for institution where spectrum was generated. (Example: 465 Huntington Avenue, Boston, MA, 02115, US)

Originating institution filename (13)

Spectrum filename as assigned by originating institution. (Example: redlead1.dx)

Originating institution name (1)

Full name of institution where an IRUG spectrum was generated. (Example: Museum of Fine Arts Boston)

Other (94)

Extra IRUG field for miscellaneous information or future use. (Example: Translated to JCAMP-DX from WiRE 2.0 with Omnic 6.0)

Other analytical methods (57)

Supplemental methods used to analyze sample, such as: AA (atomic absorption), AES (Auger electron spectroscopy), EDS (energy dispersive spectroscopy), EPMA (electron probe microanalysis), FLM (fluorescence light microscopy), Fourier transform Infrared Spectroscopy (FTIR), FT-Raman (Fourier transform Raman spectroscopy), GC (gas chromatography), GC-IR (gas chromatography – infrared spectroscopy), GC-MS (gas chromatography mass spectrometry), ICP (inductively coupled plasma analysis) , ICP-MS (Inductively coupled plasma mass spectrometry), LC-MS (liquid chromatography mass spectrometry), PAGE, PLM (polarized light microscopy), Py-GCMS (pyrolysis gas chromatography mass spectrometry), Raman, RP- HPLC (reverse phase high performance liquid chromatography), SEM (scanning electron microscopy), SERS (surface enhanced Raman spectroscopy), SIMS (secondary ion mass spectrometry), TLC (thin layer chromatography), VLM (visible light microscopy), XANES (X-ray absorption near edge structure analysis), XRD (x- ray diffraction), XRF (x-ray fluorescence), or other (specify). (Example: SEM-EDS)

Other data processing (30)

Data manipulation such as spectral subtraction, smoothing, deconvolution, transformations, and others (not baseline, CO2, fluorescence, or cosmic ray removal). (Example 1: Kramers-Kronig transformation; Example 2: none)

Other detector parameters (78)

Other detector parameters.

Paper URL

Web address linking to paper (written or oral), book, article, or presentation text.

Pathlength (35)

Pathlength in centimeters (cm).

PDF Abstract

PDF of abstract/summary of paper (written or oral), book, article, or presentation.

PDF Paper

PDF of paper (written or oral), book, article, or presentation.

Polarization (88)

Y or N for polarization of incident/excitation radiation with degrees and orientation followed by Y or N for polarization of scattered radiation with degrees and orientation (Example: incident, Y, 45 degrees CCW, scattered, N)

Power (73)

Power incident on sample (not of source) in milliwatts (mW) (Example: 18.7 mW)

PR

IRUG Material Class acronym for proteinaceous materials. Includes materials containing primarily protein. Examples: egg, hide glue, silk, casein.

Pressure (36)

Sample pressure during data acquisition, if significantly different from atmospheric, in appropriate units, such as kPa, mm Hg, torr.

Proteinaceous materials (PR)

IRUG material class for materials containing proteins. (Examples: egg, hide glue, silk, casein)

Raman spectroscopy

An instrumental technique used to identify an unknown substance by measuring the wavelength and intensity of light inelastically scattered from the substance’s molecules. The resulting Raman spectrum is compared to reference Raman spectra of known substances for information about the unknown substance’s molecular structure and for its characterization or identification. Raman and IR spectra often provide complementary information.

Raw JCAMP-DX file

JCAMP-DX file produced by translation of native (proprietary) spectral file collected with local instrument software. The raw file is the first iteration of an IRUG JCAMP-DX file. A raw file is submitted with supplementary information and peer-reviewed to produce an IRUG JCAMP-DX file.

Refractive index (49)

Refractive index (49). Ratio (n) of velocity of specific wavelength of light in vacuum to its velocity in sample medium. Provide value, measured at 20 degrees C using sodium (Na) D reference line; designate value as measured or literature. Cite literature reference in the MLA (Modern Language Association) format. Go to http://easybib.com/ for open access formatting software. (Example: n=3.02 NaD20, literature)

Resolution (27)

Measure of how well closely-spaced peaks are differentiated in spectrum. Resolution of spectrum as measured in wavenumbers (1/cm), not of JCAMP file. For IR, 4 cm-1 or better, 8 cm-1 minimum recommended. (Example: 4 1/cm)

Sample identifier 1 (60)

Alpha and/or numeric designation or unique identifier for sample material usually assigned by sample source, e.g., catalogue #, CI #, collection # or other #, such as Forbes pigment #, Sigma catalogue #, etc. Provide up to three, if applicable, each corresponding to a particular material source and enter as Sample Identifier 1, 2 and 3. (Examples: Sample identifier 1: Roberson 1923, Sample identifier 2: Forbes pigment 121, Sample identifier 3: MFAB #31)

Sample identifier 2 (63)

See help entry, Sample Identifier 1 (60), for definition and format but provide information for secondary source. (Example: Forbes pigment 121)

Sample identifier 3 (66)

See help entry, Sample Identifier 1 (60), for definition and format but provide information for tertiary source. (Example: MFAB #31)

Sample preparation (34)

Description of how sample was prepared for analysis: bulk, cast film, extract, neat, filtrate, ground, mull, powder mix, pressed pellet, thin section, water droplet, or other (specify). (Example1: ground with KBr; Example 2: dispersed in collodion on glass slide)

Sample source 1 (58)

Name of primary source of sample, such as a manufacturer, supplier, collector, locality, mine, site, art object/artifact, etc. Some samples may have up to 3 different historical sources: mine/ manufacturer, original museum collection and secondary (or current) museum collection. These should be entered as Sample Source 1, 2 and 3. (Example: pigment sample manufactured by C. Roberson & Co. that became part of the Forbes Pigment Collection at the Fogg Art Museum, and later part of the Forbes Pigment Collection subset at the Museum of Fine Arts, Boston. In this case: Sample source 1: C. Roberson & Co.; Sample source 2: Forbes Pigment Collection, Fogg Art Museum; Sample source 3: Forbes Pigment Collection, Museum of Fine Arts, Boston). If from art object/artifact, indicate name of artist and title of object in that order as sample source. (Example: Paul Cezanne, The Balcony)

Sample source 2 (61)

See help entry, Sample source 1 (58), for definition and format but provide name of secondary source. (Example: Sample Source 2: Forbes Pigment Collection, Fogg Art Museum, now Harvard Art Museums)

Sample source 3 (64)

See help entry, Sample source 1 (58), for definition and format but provide name of tertiary source. (Example: Sample Source 3: Forbes Pigment Collection, Museum of Fine Arts Boston)

Sample support (33)

Support used to hold sample during analysis. Sample mount or mounting medium, such as AgCl (silver chloride), AgBr (silver bromide), Ag colloid (silver colloid), BaF2 (barium fluoride), CaF2 (cadmium fluoride), CdTe (cadmium telluride), CsI (cesium iodide), diamond, Ge (germanium), glass slide, KBr (potassium bromide), KRS5 (thallium bromo-iodide), NaCl (sodium chloride), Nujol, Si (silicon), SiC (silicon carbide), SEM carbon tape, ZnS (zinc sulfide), ZnSe (zinc selenide), or other (specify). (Example 1: glass slide; Example 2: single Spectra-Tech diamond cell)

Sample type (70)

Designation of sample as from a reference material or an art object/artifact (Example 1: reference material; Example 2: art object/artifact); and Other (94): miscellaneous information that does not fit into other fields (Example: Translated to JCAMP- DX from WiRE 2.0 with Omnic 6.0)

Scans (24)

Number of scans used to acquire spectrum (Example: 120)

Source location 1 (59)

Location of Sample Source 1 given as full address or city/town, region, state, country. (Example: Sample Source 1: Long Acre, London, UK)

Source location 2 (62)

See Source Location 1 (59) for definition and format but provide information for location of secondary source. (Example: Sample Source 2: 32 Quincy Street, Cambridge, MA, US)

Source location 3 (65)

See Source location 1 (59) for definition and format but provide information for location of tertiary source. (Example: Sample Source 3: 465 Huntington Avenue, Boston, MA, US)

Spectral range (26)

Data collection range in wavenumbers (cm-1) (Example: 4000-625 cm-1)

Spectrometer class (71)

Dispersive (spectrograph w/ gratings/prisms) or Fourier Transform (FT) (w/ interferometer). (Example 1, for IR: FT; Example 2, for Raman: dispersive)

Spectrometer manufacturer and model (20)

Name of spectrometer manufacturer and model used to collect spectral data in format used by manufacturer (Example 1, IR: Thermo Nicolet Nexus 670; Example 2, Raman: Bruker Optics Senterra RMS Spectrometer)

Spot size (85)

Laser spot diameter (nm) as determined by laser wavelength and microscope objective. Laser spot diameter = 1.22 (λ)/NA, where λ=wavelength, NA= numerical aperture) (Example: 721 nm)

SR

IRUG Material Class acronym for synthetic resins. Includes chemically synthesized resins and associated additives, such as plasticizers, and chemically modified cellulosics and natural resins. Examples: Paraloid B72, polyvinyl acetate, Dartek, polyethylene glycol, cellulose nitrate, chlorinated rubber.

State (53)

Physical state of sample: solid, liquid, or gas (Example: solid)

Submitter email (12)

Email address of submitter. (Example: bprice@philamuseum.org)

Submitter fax (11)

Fax # of submitter. (Example: + 1 215 684 7550)

Submitter institution name (9)

Full name of submitter’s institution. (Example: Philadelphia Museum of Art)

Submitter name (8)

Name of individual submitting spectrum to IRUG. May be different from analyst. (Example1: analyst: Richard Newman; submitter: Richard Newman; Example 2: analyst: Richard Newman; submitter: Beth Price)

Submitter telephone (10)

Telephone # of submitter. (Example: +1 215 684 7552)

Synthetic resins (SR)

IRUG Material Class including chemically synthesized resins and associated additives, such as plasticizers, and chemically modified cellulosics and natural resins. (Examples: Paraloid B72, polyvinyl acetate, Dartek, polyethylene glycol, cellulose nitrate, chlorinated rubber)

Temperature (37)

Sample temperature, during data acquisition, in degrees C (Celsius), if significantly different from room temperature.

Time (16)

time when spectrum measured/acquired in format: HR:MIN:SEC, formatted as HH:MM:SS. (Example: 12:02:47)

Title (citation)

Title of paper (written or oral), book, article, or presentation.

Trade name (40)

Brand/proprietary/commercial product name(s) of sample material (Example: Paraloid B-72)

UC

IRUG Material Class acronym for Unclassified Materials. Includes materials that do not readily fall into other material classes. (Examples: surfactant, such as Renex KB, organic sedimentary rocks, such as coal, lignite and jet)

Unclassified material (UC)

IRUG Material Class including materials that do not readily fall into other IRUG Material Classes. (Examples: surfactants, such as Renex KB, organic sedimentary rocks, such as coal, lignite and jet)

Waxes (WX)

IRUG material class including waxes of animal, plant and fossil origin. (Examples: beeswax, carnauba wax, ceresine wax)

Wiswesser line notation (45)

Notation containing structural formulas expressed as precise and concise character strings; letter symbols denote functional groups and numbers express lengths of chains and sizes of rings. Insert where available. (See Smith, G. E. The Wisswesser Line-Formula Chemical Notation. New York: McGraw-Hill, 1968.) (Example: T3OTJ B1G)

Working distance (84)

Distance between objective lens and sample given in microns or mm. (Example: 0.38 mm)

WX

IRUG Material Class acronym for Waxes. Includes waxes of animal, plant and fossil origin. (Examples: beeswax, carnauba wax, ceresine wax)