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cwepr.io.esp_winepr module

Importer for the Bruker EMX and ESP format.

The Bruker EMX and ESP formats are used by older Bruker EPR spectrometers, namely old EMX spectrometers running WinEPR and the ESP (and ECS) series of spectrometers.

A bit of a problem with these two formats is that they are quite similar, but not the same. Namely the format of the file containing the data in binary representation is completely different:

Spectrometer

Binary encoding

Bruker EMX / WinEPR

4 byte floating point

Bruker ESP (and ECS)

4 byte integer Motorola format

One way to tell those two formats apart is to import the .par file and look, if it contains DOS Format (or alternatively, ASCII Format) in the first line. However, this is just a workaround, as the official format specification does not allow for any clear discrimination between the two.

Eventually, the proof of the pudding is the eating: graphical representation of the imported data will immediately tell whether the importer chose the correct format: Either way, the wrong interpretation of the binary data will produce “garbage” a human can easily tell apart from an EPR spectrum (and even if it only contained spectrometer noise). Hence, if something goes wrong, you can explicitly provide the (correct) format to use. See the documentation of the ESPWinEPRImporter class for details.

Format documentation

Generally, the format consists of two files per each measurement, a binary spectrum file with spc extension (and different binary encoding, as mentioned above) and an ASCII parameter file with par extension that should be the same for both binary formats, technically speaking. However, EMX spectrometers operated by WinEPR tend to add parameters to the parameter file that are not described in the format specification, but may be used to discriminate between EMX/WinEPR and ESP formats.

Just to make life simpler, a parameter file usually contains only those parameters that deviate from what Bruker defined as “default” value. Those default values are tabulated in the specification of the file format. A particularly lovely quote from the specification, regarding defining the x axis of your data:

Definition of the x-axis can be very tricky because of instrument offsets, etc. To make sure that the x-axis is represented correctly, you should always use the parameters GST (start value) and GSI (sweep size) and do not use HCF (center field) and HSW (sweep width).

Following is the complete list of parameters, together with their default values and their meaning, as given in the official specification:

Keyword

Default Value

Definition

JSS

0

spectrum status word

JON

operator name

JRE

resonator name

JDA

date of acquisition

JTM

time of acquisition

JCO

comment

JUN

Gauss

units (Gauss/Mhz/sec/…)

JNS

1

Scans to do

JSD

0

Scans done

JEX

EPR

Type of experiment

JAR

ADD

Mode (Add/Replace)

GST

3.455000e+03

left border of display

GSI

5.000000e+01

width of display

TE

-l.000000e+00

temperature (-1 means not set by software)

HCF

3.480006e+03

ER032M center field

HSW

5.000000e+01

ER032M sweep width

NGA

-1

ER035M gaussmeter address (-1 means not connected)

NOF

0.000000e+00

ER035M gaussmeter field offset

MF

-1.000000e+00

Microwave frequency (-1 means no input made)

MP

-1.000000e+00

Microwave power

MCA

-1

Microwave counter address (-1 means no counter connected)

RMA

1.000000e+00

ER023M modulation amplitude [Gauss]

RRG

2.000000e+04

ER023M receiver gain

RPH

0

ER023M phase

ROF

0

ER023M offset

RCT

5.120000e+00

ER023M conversion time

RTC

1.280000e+00

ER023M time constant

RMF

1.000000e+02

ER023M modulation frequency [kHz]

RHA

1

ER023M harmonic

RRE

1

ER023M resonator

RES

1024

resolution of ER023M spectra

DTM

4.096000e+00

digitizer sweep time [sec]

DSD

0.000000e+00

digitizer sweep delay [sec]

DCT

1000

digitizer conversion time [νsec]

DTR

1000

digitizer trigger rate

DCA

ON

channel A

DCB

OFF

channel B

DDM

OFF

DUAL mode

DRS

4096

digitizer resolution in x-axis

PPL

OFF

parameter plot

PFP

2

frame pen

PSP

1

spectra pen

POF

0

plot offset

PFR

ON

frame On/OFF

EMF

3.352100e+03

ENMR field

ESF

2.000000e+01

ENMR start frequency [MHz]

ESW

1.000000e+01

ENMR sweep width [MHz]

EFD

9.977000e+0l

FM-modulation [kHz]

EPF

1.000000e+01

ENMR pump frequency [MHz]

ESP

20

ENMR RF attenuator [dB]

EPP

63

ENMR pump power attenuator [dB]

EOP

0

ENMR total power attenuator [dB]

EPH

0

ENMR phase

FME

filter method

FWI

filter width

FOP

2

filter order of polynomial

FER

2.000000e+00

filter value ‘alpha’

Note that usually, only a rather small subset of all these possible values are of relevance, particularly in case of the EMX spectrometer series only capable of performing conventional cw-EPR spectroscopy. The ESP spectrometer series, in contrast, could be equipped with both, pulsed and ENDOR capabilities and is the predecessor of the modern ELEXSYS series.

Regarding the first parameter, JSS, there is a bit more information available that should be documented here for completeness as well:

JSS is a number indicating the status of the spectrum. It is a decimal
number. The following describes what the numbers mean in hex:

/* CSPS: current spectrum status                                           */
#define s_DUAL 0x00000001L  /* current status : DUAL can change            */
#define s_2D   0x00000002L  /* manipulated spectrum is 2D-spec.            */
#define s_FT   0x00000004L  /* Fourier Transformation was done             */
#define s_MAN0 0x00000008L  /* 'soft' manipulation were done               */
#define s_MAN1 0x00000010L  /* 'hard' manipulation were done               */
/* 'soft' manipulation: baseline correction, addition of constant values   */
/* or spectrum fits, multiplication with constant values, phase correction */
/* 'hard' manipulation: add. and mult. with extern data (other spectra..)  */
/* zero function, smoothing op., expansion (only when fixed);              */
/* org. information lost!!!                                                */
#define s_PROT 0x00000020L  /* Protection flag: manip. not allowed         */
#define s_VEPR 0x00000040L  /* VEPR spectrum                               */
#define s_POW  0x00000080L  /* power spectrum                              */
#define s_ABS  0x00000100L  /* absolute value spectrum                     */
#define s_FTX  0x00000200L  /* Fourier Trans. in x-dir. of 2D-spectrum     */
#define s_FTY  0x00000400L  /* FT in y-dir. of 2D-spectrum                 */
/* s_FTX and s_FTY : FT on all slices off the spectrum; single slice: s_FT */
#define s_POW2 0x00000800L  /* 2D power spectrum                           */
#define s_ABS2 0x00001000L  /* 2D absolute value spectrum                  */

Module documentation

class cwepr.io.esp_winepr.BrukerESPWinEPRDefaultParameterValues

Bases: object

Default parameter values for Bruker ESP/WinEPR parameter files.

Generally, the format consists of two files per each measurement, a binary spectrum file with spc extension (and different binary encoding, as mentioned above) and an ASCII parameter file with par extension that should be the same for both binary formats, technically speaking. However, EMX spectrometers operated by WinEPR tend to add parameters to the parameter file that are not described in the format specification, but may be used to discriminate between EMX/WinEPR and ESP formats.

Just to make life simpler, a parameter file usually contains only those parameters that deviate from what Bruker defined as “default” value. Those default values are tabulated in the specification of the file format and are represented by this class. They are used as basis in the ESPWinEPRImporter and the values overwritten by the parameters actually read from the par file. Note that only those parameters necessary to interpret the data are actually used by the named importer.

parameters

Default parameter values for Bruker ESP/WinEPR parameter files.

Special care is taken to preserve the type of the individual values, particularly in case of numeric values (int or float).

Type:

dict

Note

The list of parameters is definitely not complete, although it follows strictly the Bruker file format specification documented above. Particularly in case of two-dimensional experiments such as microwave power sweeps and kinetics (time) scans, additional fields are written that are not part of the specification, but crucial for a sensible interpretation of the data. Furthermore, the only (partly) reliable distinction between ESP and WinEPR formats is by additional fields in the latter as well not part of the format specification.

class cwepr.io.esp_winepr.ESPWinEPRImporter(source=None)

Bases: DatasetImporter

Importer for the Bruker ESP and EMX formats.

The Bruker EMX and ESP formats consist of two files, a data file with extension “spc” and a parameter file with extension “par”. The particular problem with these two file formats is the different format of the binary data used. From the official specifications, there is no way to discriminate between ESP format (using Motorola format, translating to four-byte integer big endian), while the (old) EMX format (newer EMX machines probably use the BES3T format, see cwepr.io.BES3TImporter for details) uses standard IEEE binary, translating to eight-byte float little endian.

Furthermore, the parameter file usually contains only those values that deviate from the standard values given in the specification. Both are getting imported and the standard values overwritten by the differing values specified in the parameter file.

parameters

Additional parameters to control import options.

formatstr

Identifier of the file format.

Possible values are WinEPR, ESP, auto

Note: When setting the values explicitly before importing data, they are case-insensitive. But they will always be set to either of the two values shown above upon data import.

There are two file formats in use with Bruker spectrometers that have (nearly) the same parameter files, but entirely different binary data files: The ESP and WinEPR (old EMX) formats, named after the respective spectrometer series.

The importer does its best to automatically detect the format for you. However, as the official file format specification does not allow for such discrimination, these are necessarily informed guesses. Sometimes, you need to help the importer by explicitly stating which format you have at hand, Use this parameter in such cases.

The parameter will be set after importing the data file, hence in retrospect you can always figure out which format has been detected.

Type:

dict

Examples

Usually, you will use the importer implicitly when cooking a recipe. And in most cases, both, the overall file format as well as the special format (WinEPR or ESP) should be detected automatically for you. In such case, implicitly using the importer means just importing datasets:

datasets:
  - winepr

However, if you happen to have a dataset where the importer unfortunately fails with auto-detecting and discriminating between WinEPR and ESP formats, you may explicitly provide the format to use:

datasets:
  - source: winepr
    importer: ESPWinEPRImporter
    importer_parameters:
      format: WinEPR

For convenience, the format specifier is case-insensitive when set as parameter here. Note, however, that in the resulting history of the recipe, it is always written in the way specified above, see parameters for details.

Note

How do you know if the importer failed? Quite simple: Your resulting “spectrum” looks like garbage, but does not resemble an EPR spectrum at all. Typically, you will have sort of a step function with random oscillation between rather discrete values.

If you want to explicitly tell the importer to auto-detect the format, i.e. discriminate between WinEPR and ESP formats – that is the default behaviour anyway – you may do something like this:

datasets:
  - source: winepr
    importer: ESPWinEPRImporter
    importer_parameters:
      format: auto

Just to mention: All examples so far have omitted the file extension. This is fine, as long as you do not have additional ASCII exports with the same file basename in the same directory, as in this case, the cwepr.io.factory.DatasetImporterFactory will get confused. In such cases, you need to provide at least one of the two possible file extensions (par, spc) explicitly:

datasets:
  - winepr.par

This would be equivalent to:

datasets:
  - winepr.spc

New in version 0.2.

Changed in version 0.5.1: Additional condition for WinEPR files; additional parameter format